Crystallography Open Database

Information card for entry 4122887

Preview

Coordinates	4122887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N Ru2 S
Calculated formula	C27 H35 N Ru2 S
SMILES	[Ru]123456([Ru]789%10(N1c1ccccc1)(C2=S)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
Title of publication	A Diruthenium μ-Carbido Complex That Shows Singlet-Carbene-Like Reactivity.
Authors of publication	Takemoto, Shin; Ohata, Jun; Umetani, Kento; Yamaguchi, Masahiro; Matsuzaka, Hiroyuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141104122937002
a	17.052 ± 0.004 Å
b	15.401 ± 0.003 Å
c	20.091 ± 0.006 Å
α	90°
β	98.56 ± 0.011°
γ	90°
Cell volume	5217 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.2255
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122887.cif
126256	2014-11-05	cif/ Adding structures of 4122887, 4122888, 4122889, 4122890 via cif-deposit CGI script.	4122887.cif