Crystallography Open Database

Information card for entry 1519463

1519462 << 1519463 >> 1519464

Preview

Coordinates	1519463.cif

Structure parameters

Formula	C66 H48 Cr2 N12 S32
Calculated formula	C66 H48 Cr2 N12 S32
SMILES	[Cr]1([n]2ccc(c3c2c2[n]1ccc(c2cc3)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.[Cr]1([n]2ccc(c3c2c2[n]1ccc(c2cc3)C)C)(N=C=S)(N=C=S)(N=C=S)N=C=S.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(SCCS2)S1.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2
Title of publication	C66H48Cr2N12S32
Authors of publication	Turner, Scott S.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	928
a	8.656 ± 0.0002 Å
b	10.2951 ± 0.0002 Å
c	25.0197 ± 0.0005 Å
α	82.829 ± 0.001°
β	88.605 ± 0.001°
γ	73.299 ± 0.001°
Cell volume	2118.7 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0992
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519463.cif
136019	2015-05-11	cif/ Adding structures of 1519463 via cif-deposit CGI script.	1519463.cif