Crystallography Open Database

Information card for entry 7117986

Preview

Coordinates	7117986.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1_100K
Formula	C46 N6 Ni2 O2 S10
Calculated formula	C46 N6 Ni2 O2 S10
SMILES	c12S[Ni]3(Sc1nccn2)SC1=C(S3)S[Ni]2(Sc3c(nccn3)S2)S1.C([N+](CCCC)(CCCC)CCCC)CCC.S(C)(C)=O.C([N+](CCCC)(CCCC)CCCC)CCC.S(C)(C)=O
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	10.895 ± 0.003 Å
b	19.189 ± 0.005 Å
c	13.957 ± 0.004 Å
α	90°
β	94.674 ± 0.007°
γ	90°
Cell volume	2908.2 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1186
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2259
Weighted residual factors for all reflections included in the refinement	0.2485
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.6996 Å
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.	7117986.cif