Crystallography Open Database

Information card for entry 1519744

1519743 << 1519744 >> 1519745

Preview

Coordinates	1519744.cif

Structure parameters

Formula	C24 H29 N5 Ni O3 S2
Calculated formula	C24 H29 N5 Ni O3 S2
SMILES	C(=O)N(C)C.C1c2cc(C)cc(c2S[Ni]23[N]=1CCC[N]2=Cc1cc(C)cc(c1S3)/C=N/O)/C=N/O
Title of publication	C24H29N5NiO3S2
Authors of publication	Smith, Paul D.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	905
a	11.6146 ± 0.0002 Å
b	13.342 ± 0.0004 Å
c	16.3699 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2536.71 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	1519744.cif
136963	2015-05-19	cif/ Adding structures of 1519744 via cif-deposit CGI script.	1519744.cif