Crystallography Open Database

Information card for entry 1519554

1519553 << 1519554 >> 1519555

Preview

Coordinates	1519554.cif

Structure parameters

Formula	C70 H56 Cr2 N12 S32
Calculated formula	C70 H56 Cr2 N12 S32
SMILES	[Cr]1([n]2cc(c(c3c2c2[n]1cc(c(c2cc3)C)C)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.[Cr]1([n]2cc(c(c3c2c2[n]1cc(c(c2cc3)C)C)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1C(SC2=C1SCCS2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
Title of publication	C70H56Cr2N12S32
Authors of publication	Turner, Scott S.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	930
a	8.9162 ± 0.0002 Å
b	11.0761 ± 0.0002 Å
c	23.861 ± 0.0005 Å
α	80.144 ± 0.001°
β	87.57 ± 0.001°
γ	77.55 ± 0.002°
Cell volume	2267.02 ± 0.08 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176428 (current)	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.	1519554.cif
136155	2015-05-13	cif/ Adding structures of 1519554 via cif-deposit CGI script.	1519554.cif