Crystallography Open Database

Information card for entry 1520289

1520288 << 1520289 >> 1520290

Preview

Coordinates	1520289.cif
External links	PubChem

Structure parameters

Formula	C37 H27 Cr N Na O14 S24
Calculated formula	C37 H27 Cr N Na O14 S24
SMILES	C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1SC2=C(SC1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1(=O)O[Cr]23(OC(=O)C(O2)=O)(OC(=O)C(=O)O3)OC1=O.CN(=O)=O.[Na+]
Title of publication	C37H27CrNNaO14S24
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	1234
a	10.455 ± 0.0004 Å
b	14.6532 ± 0.0008 Å
c	18.1135 ± 0.001 Å
α	90°
β	94.095 ± 0.002°
γ	90°
Cell volume	2767.9 ± 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	0.0896
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520289.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.	1520289.cif
137971	2015-06-04	cif/ Adding structures of 1520289 via cif-deposit CGI script.	1520289.cif