Crystallography Open Database

Information card for entry 4316809

Preview

Coordinates	4316809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F3 N4 O6 Re S
Calculated formula	C17 H12 F3 N4 O6 Re S
SMILES	[Re]1(C#[O])([n]2ccccc2c2cccc[n]12)([n]1c[nH]cc1)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Organometallic Complexes with Terminal Imidazolato Ligands and Their Use as Metalloligands
Authors of publication	Eva Gómez; Miguel Ángel Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9527 - 9534
a	11.86078 ± 0.00012 Å
b	6.8182 ± 0.0001 Å
c	25.4623 ± 0.0003 Å
α	90°
β	102.233 ± 0.001°
γ	90°
Cell volume	2012.36 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179248 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/68.	4316809.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316809.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316809.cif
10317	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316809 via cif-deposit CGI script.	4316809.cif