Crystallography Open Database

Information card for entry 1519779

1519778 << 1519779 >> 1519780

Preview

Coordinates	1519779.cif

Structure parameters

Formula	C40 H52 N Ni S4
Calculated formula	C40 H52 N Ni S4
SMILES	C1=C(c2ccc3ccccc3c2)S[Ni]2(S1)SC=C(c1cc3ccccc3cc1)S2.C(CCC)[N+](CCCC)(CCCC)CCCC
Title of publication	C40H52N1Ni1S4
Authors of publication	Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Male, Louise; Harrington, Ross; Clegg, Bill; Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2006
Pages of publication	232
a	12.113 ± 0.005 Å
b	16.307 ± 0.006 Å
c	19.257 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3804 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0679
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.6905 Å
Diffraction radiation type	synchrotron
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.	1519779.cif
137047	2015-05-20	cif/ Adding structures of 1519779 via cif-deposit CGI script.	1519779.cif