Crystallography Open Database

Information card for entry 4334380

Preview

Coordinates	4334380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H104 B2 N12 Ru2
Calculated formula	C132 H104 B2 N12 Ru2
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)N(c1ccc(cc1)C)c1cc2c3[n](cccc3)[Ru]345([n]6ccccc6c6[n]3c(c3[n]4cccc3)c3[n]4c6c6[n](cccc6)[Ru]674([n]4ccccc4c4cc(N(c8ccc(cc8)C)c8ccc(cc8)C)cc(c74)c4[n]6cccc4)[n]4ccccc34)c2c(c1)c1[n]5cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Multi-Center Redox-Active System: Amine-Amine Electronic Coupling through a Cyclometalated Bisruthenium Segment
Authors of publication	Chang-Jiang Yao; Yu-Wu Zhong; Jiannian Yao
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4040 - 4045
a	38.07 ± 0.008 Å
b	11.795 ± 0.002 Å
c	26.95 ± 0.005 Å
α	90°
β	105.76 ± 0.03°
γ	90°
Cell volume	11647 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1878
Residual factor for significantly intense reflections	0.1364
Weighted residual factors for significantly intense reflections	0.2892
Weighted residual factors for all reflections included in the refinement	0.3204
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
179446 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/43.	4334380.cif
100198	2014-02-04	cif/ Adding structures of 4334380 via cif-deposit CGI script.	4334380.cif