Crystallography Open Database

Information card for entry 1520290

1520289 << 1520290 >> 1520291

Preview

Coordinates	1520290.cif

Structure parameters

Formula	C30 H26 Cl4 Fe O S24
Calculated formula	C30 H26 Cl4 Fe O S24
SMILES	C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[Fe](Cl)(Cl)(Cl)[Cl-].O
Title of publication	C30H26Cl4FeOS24
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	1235
a	8.8505 ± 0.0002 Å
b	16.2148 ± 0.0005 Å
c	16.5501 ± 0.0004 Å
α	96.967 ± 0.001°
β	93.664 ± 0.002°
γ	90.307 ± 0.002°
Cell volume	2352.53 ± 0.11 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	0.1107
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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.	1520290.cif
137972	2015-06-04	cif/ Adding structures of 1520290 via cif-deposit CGI script.	1520290.cif