Crystallography Open Database

Information card for entry 4116510

Preview

Coordinates	4116510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 Ni O2 S10
Calculated formula	C20 H21 N3 Ni O2 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O=[N]1C(C(N(=O)=C1c1cc[n+](cc1)CC)(C)C)(C)C
Title of publication	M(dmit)2 Salts with Nitronyl Nitroxide Radical Cations (M = Ni and Au, dmit = 1,3-Dithiol-2-thione-4,5-dithiolate). Nonmagnetic Single-Chain Formation vs Antiferromagnetic Spin-Ladder-Chain Formation of M(dmit)2
Authors of publication	Hiroyuki Imai; Takeo Otsuka; Toshio Naito; Kunio Awaga; Tamotsu Inabe
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8098 - 8103
a	11.647 ± 0.004 Å
b	11.986 ± 0.003 Å
c	12.047 ± 0.006 Å
α	103.25 ± 0.03°
β	106.01 ± 0.03°
γ	109.91 ± 0.02°
Cell volume	1419.5 ± 1.1 Å³
Cell temperature	296 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 significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.048
Goodness-of-fit parameter for significantly intense reflections	1.453
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116510.cif
72629	2013-01-23	cif/ Adding structures of 4116510 via cif-deposit CGI script.	4116510.cif