Crystallography Open Database

Information card for entry 1520339

1520338 << 1520339 >> 1520340

Preview

Coordinates	1520339.cif

Structure parameters

Formula	C38 H27 Cr N Na O12 S24
Calculated formula	C38 H27 Cr N Na O12 S24
SMILES	C12=C(SCCS1)SC(=C1SC3=C(S1)SCCS3)S2.C1SC2=C(SC1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1.C1(=O)O[Cr]23(OC(=O)C(O2)=O)(OC(=O)C(=O)O3)OC1=O.C(#N)C.[Na+]
Title of publication	C38H27CrNNaO12S24
Authors of publication	Martin, Lee; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1232
a	10.4088 ± 0.0004 Å
b	14.7524 ± 0.0008 Å
c	18.2275 ± 0.0008 Å
α	90°
β	94.741 ± 0.003°
γ	90°
Cell volume	2789.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1731
Residual factor for significantly intense reflections	0.0976
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
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.	1520339.cif
138339	2015-06-05	cif/ Adding structures of 1520339 via cif-deposit CGI script.	1520339.cif