#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020349
loop_
_publ_author_name
'Darryl J. Morrison'
'Tyler K. Trefz'
'Warren E. Piers'
'Robert McDonald'
'Masood Parvez'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5309
_journal_page_last               5312
_journal_paper_doi               10.1021/jo0506231
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H12 Br F5'
_chemical_formula_weight         499.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.315(9)
_cell_angle_beta                 95.017(9)
_cell_angle_gamma                101.142(17)
_cell_formula_units_Z            2
_cell_length_a                   7.096(2)
_cell_length_b                   11.347(3)
_cell_length_c                   12.659(4)
_cell_measurement_temperature    173(2)
_cell_volume                     982.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.688
_cod_database_code               4020349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.15282(4) 0.15658(3) 0.45006(2) 0.03489(11) Uani 1 1 d . . .
F1 F 1.1622(2) 0.30645(14) 0.24599(12) 0.0317(4) Uani 1 1 d . . .
F2 F 1.2198(2) 0.29534(15) 0.03758(13) 0.0383(4) Uani 1 1 d . . .
F3 F 0.9565(2) 0.34966(15) -0.10579(12) 0.0389(4) Uani 1 1 d . . .
F4 F 0.6360(2) 0.42062(15) -0.03839(13) 0.0389(4) Uani 1 1 d . . .
F5 F 0.5730(2) 0.42865(15) 0.16866(12) 0.0346(4) Uani 1 1 d . . .
C1 C 0.9481(4) 0.0845(2) 0.3388(2) 0.0257(6) Uani 1 1 d . . .
C2 C 0.9565(4) -0.0314(2) 0.2837(2) 0.0306(6) Uani 1 1 d . . .
H2 H 1.0621 -0.0679 0.3016 0.037 Uiso 1 1 calc R . .
C3 C 0.8137(4) -0.0901(2) 0.2053(2) 0.0312(6) Uani 1 1 d . . .
H3 H 0.8219 -0.1672 0.1672 0.037 Uiso 1 1 calc R . .
C4 C 0.6519(4) -0.0392(2) 0.1787(2) 0.0255(6) Uani 1 1 d . . .
C5 C 0.4953(4) -0.1029(2) 0.1021(2) 0.0332(7) Uani 1 1 d . . .
H5 H 0.5016 -0.1799 0.0634 0.040 Uiso 1 1 calc R . .
C6 C 0.3359(4) -0.0559(3) 0.0829(2) 0.0341(7) Uani 1 1 d . . .
H6 H 0.2315 -0.1002 0.0314 0.041 Uiso 1 1 calc R . .
C7 C 0.3258(4) 0.0592(3) 0.1397(2) 0.0325(6) Uani 1 1 d . . .
H7 H 0.2129 0.0908 0.1268 0.039 Uiso 1 1 calc R . .
C8 C 0.4722(4) 0.1245(2) 0.2112(2) 0.0267(6) Uani 1 1 d . . .
H8 H 0.4630 0.2025 0.2468 0.032 Uiso 1 1 calc R . .
C9 C 0.6438(4) 0.0782(2) 0.2350(2) 0.0223(5) Uani 1 1 d . . .
C10 C 0.7986(3) 0.1419(2) 0.3152(2) 0.0230(5) Uani 1 1 d . . .
C11 C 0.7862(3) 0.2631(2) 0.3748(2) 0.0214(5) Uani 1 1 d . . .
C12 C 0.7256(3) 0.2703(2) 0.4803(2) 0.0239(6) Uani 1 1 d . . .
C13 C 0.6777(4) 0.1654(2) 0.5295(2) 0.0267(6) Uani 1 1 d . . .
H13 H 0.6904 0.0884 0.4934 0.032 Uiso 1 1 calc R . .
C14 C 0.6132(4) 0.1742(3) 0.6288(2) 0.0321(6) Uani 1 1 d . . .
H14 H 0.5818 0.1031 0.6607 0.038 Uiso 1 1 calc R . .
C15 C 0.5930(4) 0.2866(3) 0.6839(2) 0.0362(7) Uani 1 1 d . . .
H15 H 0.5476 0.2913 0.7525 0.043 Uiso 1 1 calc R . .
C16 C 0.6384(4) 0.3892(3) 0.6392(2) 0.0312(6) Uani 1 1 d . . .
H16 H 0.6261 0.4652 0.6775 0.037 Uiso 1 1 calc R . .
C17 C 0.7038(3) 0.3839(2) 0.5362(2) 0.0251(6) Uani 1 1 d . . .
C18 C 0.7456(4) 0.4887(2) 0.4867(2) 0.0283(6) Uani 1 1 d . . .
H18 H 0.7357 0.5655 0.5245 0.034 Uiso 1 1 calc R . .
C19 C 0.7997(3) 0.4809(2) 0.3862(2) 0.0260(6) Uani 1 1 d . . .
H19 H 0.8245 0.5521 0.3539 0.031 Uiso 1 1 calc R . .
C20 C 0.8196(3) 0.3680(2) 0.3284(2) 0.0221(5) Uani 1 1 d . . .
C21 C 0.8629(3) 0.3637(2) 0.2141(2) 0.0233(6) Uani 1 1 d . . .
C22 C 1.0259(4) 0.3324(2) 0.1777(2) 0.0243(6) Uani 1 1 d . . .
C23 C 1.0593(4) 0.3275(2) 0.0711(2) 0.0283(6) Uani 1 1 d . . .
C24 C 0.9263(4) 0.3557(2) -0.0019(2) 0.0296(6) Uani 1 1 d . . .
C25 C 0.7642(4) 0.3907(2) 0.0324(2) 0.0283(6) Uani 1 1 d . . .
C26 C 0.7342(4) 0.3946(2) 0.1389(2) 0.0254(6) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.901(3) . ?
F1 C22 1.345(3) . ?
F2 C23 1.346(3) . ?
F3 C24 1.345(3) . ?
F4 C25 1.346(3) . ?
F5 C26 1.343(3) . ?
C1 C10 1.380(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.418(4) . ?
C4 C5 1.413(4) . ?
C4 C9 1.431(4) . ?
C5 C6 1.359(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.339(4) . ?
C8 C9 1.442(4) . ?
C9 C10 1.431(4) . ?
C10 C11 1.493(3) . ?
C11 C20 1.390(3) . ?
C11 C12 1.435(3) . ?
C12 C13 1.420(4) . ?
C12 C17 1.421(4) . ?
C13 C14 1.371(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.362(4) . ?
C16 C17 1.419(4) . ?
C17 C18 1.416(4) . ?
C18 C19 1.357(4) . ?
C19 C20 1.419(4) . ?
C20 C21 1.502(4) . ?
C21 C22 1.371(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.378(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9377883
