Crystallography Open Database

Information card for entry 7117991

Preview

Coordinates	7117991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 N6 Ni S4
Calculated formula	C40 N6 Ni S4
SMILES	C(CC)C[N+](CCCC)(CCCC)CCCC.[Ni]12(Sc3c(nccn3)S1)Sc1c(nccn1)S2.C(CC)C[N+](CCCC)(CCCC)CCCC
Title of publication	A compact planar low-energy-gap molecule with a donor-acceptor-donor nature based on a bimetal dithiolene complex
Authors of publication	Mikihiro Hayashi; Kazuya Otsubo; Tatsuhisa Kato; Kunihisa Sugimoto; Akihiko Fujiwara; Hiroshi Kitagawa
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15796
a	7.7723 ± 0.0007 Å
b	20.4416 ± 0.0018 Å
c	14.1183 ± 0.0012 Å
α	90°
β	96.37 ± 0.001°
γ	90°
Cell volume	2229.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0652
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1987
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
169747 (current)	2015-10-26	cif/ Adding structures of 7117985, 7117986, 7117987, 7117988, 7117989, 7117990, 7117991 via cif-deposit CGI script.	7117991.cif