Crystallography Open Database

Information card for entry 4081171

Preview

Coordinates	4081171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Cl N2 Ru
Calculated formula	C28 H33 Cl N2 Ru
SMILES	[Ru]1234(Cl)(C#[N]c5c(cccc5C)C)(C#[N]c5c(cccc5C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	A Sandwich Zwitterionic Ruthenium Complex Bearing a Cyanamido Group
Authors of publication	Li, Junfei; Kuai, Wenying; Liu, Weiping; Zheng, Wenjun
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4050
a	20.425 ± 0.007 Å
b	8.297 ± 0.003 Å
c	16.095 ± 0.005 Å
α	90°
β	104.576 ± 0.006°
γ	90°
Cell volume	2639.8 ± 1.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081171.cif
88020	2013-08-27	cif/ Adding structures of 4081171, 4081172, 4081173, 4081174 via cif-deposit CGI script.	4081171.cif