Crystallography Open Database

Information card for entry 1520378

1520377 << 1520378 >> 1520379

Preview

Coordinates	1520378.cif

Structure parameters

Formula	C22 H18 N2 O4 Pd2 S2
Calculated formula	C22 H18 N2 O4 Pd2 S2
SMILES	[Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1ccccc1c1sccc41)[n]1c(cccc1)c1sccc31
Title of publication	C22H18N2O4Pd2S2
Authors of publication	Spencer, John; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	708
a	9.5853 ± 0.0001 Å
b	19.1332 ± 0.0003 Å
c	12.3889 ± 0.0002 Å
α	90°
β	103.732 ± 0.001°
γ	90°
Cell volume	2207.15 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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.	1520378.cif
138381	2015-06-05	cif/ Adding structures of 1520378 via cif-deposit CGI script.	1520378.cif