Crystallography Open Database

Information card for entry 1551596

Preview

Coordinates	1551596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 N Ni S10
Calculated formula	C23 H28 N Ni S10
SMILES	C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.C[N+](C)(Cc1ccccc1)CCC1CCCCC1
Title of publication	Crystal Structure of Benzyldimethyl(ω-cyclohexylethyl)ammonium Bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III)
Authors of publication	KAKIHARA, Shunta; SAEKI, Masahiro; ICHIMURA, Shuhei; TAMAKI, Yoshinori; MIYAMURA, Kazuo
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	15
a	7.9129 ± 0.0011 Å
b	17.27 ± 0.003 Å
c	21.673 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2961.7 ± 0.8 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 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	0.0802
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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
216206 (current)	2019-06-20	cif/ Adding structures of 1551596 via cif-deposit CGI script.	1551596.cif