Crystallography Open Database

Information card for entry 1519602

1519601 << 1519602 >> 1519603

Preview

Coordinates	1519602.cif
External links	PubChem

Structure parameters

Formula	C31 H17 Cl3 F4 N4 S6
Calculated formula	C31 H17 Cl3 F4 N4 S6
SMILES	ClC(Cl)Cl.S1SSSC2N(C(=S)N(C=2C2N(C(=S)N(C1=2)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1
Title of publication	1,3,8,10-Tetrakis-(4-fluoro-phenyl)-1,3,8,10-tetrahydro-4,5,6,7-tetrathia- 1,3,8,10-tetraaza-dicyclopenta[a,c]cyclooctene-2,9-dithione
Authors of publication	Hursthouse, Michael B.; Huth, Susanne. L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	30
a	11.3216 ± 0.0003 Å
b	13.2873 ± 0.0006 Å
c	13.932 ± 0.0009 Å
α	110.438 ± 0.004°
β	98.073 ± 0.004°
γ	115.161 ± 0.004°
Cell volume	1671.26 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.669
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519602.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519602.cif
136210	2015-05-13	cif/ Adding structures of 1519602 via cif-deposit CGI script.	1519602.cif