Crystallography Open Database

Information card for entry 4122888

Preview

Coordinates	4122888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N Ru2 Se
Calculated formula	C27 H35 N Ru2 Se
SMILES	[Ru]123456([Ru]789%10(N1c1ccccc1)([C]2=[Se])[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]6([c]5([c]4([c]31C)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	17.093 ± 0.006 Å
b	15.377 ± 0.005 Å
c	20.122 ± 0.005 Å
α	90°
β	98.35 ± 0.012°
γ	90°
Cell volume	5233 ± 3 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	0.2073
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	4122888.cif
126256	2014-11-05	cif/ Adding structures of 4122887, 4122888, 4122889, 4122890 via cif-deposit CGI script.	4122888.cif