Crystallography Open Database

Information card for entry 4350498

Preview

Coordinates	4350498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 B Cl7 Co N6 S3
Calculated formula	C30 H28 B Cl7 Co N6 S3
SMILES	[BH]12N3C(N(C=C3)c3ccccc3)=[S][Co](Cl)([S]=C3N1C=CN3c1ccccc1)[S]=C1N2C=CN1c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Mono{hydrotris(mercaptoimidazolyl)borato} complexes of manganese(II), iron(II), cobalt(II), and nickel(II) halides.
Authors of publication	Senda, Shunsuke; Ohki, Yasuhiro; Hirayama, Tomoko; Toda, Daisuke; Chen, Jing-Lin; Matsumoto, Tsuyoshi; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	24
Pages of publication	9914 - 9925
a	15.026 ± 0.001 Å
b	15.026 ± 0.001 Å
c	29.712 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5809.6 ± 0.8 Å³
Cell temperature	173.2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	2.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239910 (current)	2019-11-25	cif/ Adding structures of 4350491, 4350492, 4350493, 4350494, 4350495, 4350496, 4350497, 4350498, 4350499, 4350500, 4350501, 4350502, 4350503, 4350504, 4350505, 4350506, 4350507, 4350508, 4350509, 4350510, 4350511, 4350512 via cif-deposit CGI script.	4350498.cif