Crystallography Open Database

Information card for entry 7112145

Preview

Coordinates	7112145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H78 N6 O16
Calculated formula	C64 H78 N6 O16
SMILES	c12ccc(C(c3ccc([nH]3)[C@H](c3nc(ccc3)[C@@H](c3ccc(C(c4ccc([nH]4)[C@@H](c4nc(ccc4)[C@H]2C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC)(C)C)[nH]3)C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC)(C)C)[nH]1
Title of publication	Unprecedented non-aromatic, conformationally locked dibenzohexaphyrin analogs carrying multiple meso-exocyclic double bonds
Authors of publication	Dowoo Park; Na Young Choi; Seong-Jin Hong; Chang-Hee Lee
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3689
a	10.0275 ± 0.0009 Å
b	28.009 ± 0.003 Å
c	11.9161 ± 0.0011 Å
α	90°
β	110.138 ± 0.002°
γ	90°
Cell volume	3142.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1321
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112145.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7112145.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112145.cif
107446	2014-03-19	cif/ Adding structures of 7112144, 7112145 via cif-deposit CGI script.	7112145.cif