Crystallography Open Database

Information card for entry 4339318

Preview

Coordinates	4339318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H45 B N6 Ru S
Calculated formula	C54 H45 B N6 Ru S
SMILES	[Ru]12([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)([n]1ccccc1)Sc1ncccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Novel 2-mercaptopyridine-ruthenium complex exhibiting electrochemically induced linkage isomerization switched on/off by protolysis.
Authors of publication	Hamaguchi, Tomohiko; Ujimoto, Kikujiro; Ando, Isao
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	25
Pages of publication	10455 - 10457
a	33.696 ± 0.01 Å
b	9.513 ± 0.003 Å
c	30.793 ± 0.008 Å
α	90°
β	115.828 ± 0.004°
γ	90°
Cell volume	8885 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1922
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
179496 (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 4/33/93.	4339318.cif
117268	2014-06-14	cif/ Adding structures of 4339318 via cif-deposit CGI script.	4339318.cif