Crystallography Open Database

Information card for entry 4078862

Preview

Coordinates	4078862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H43 Cl N2 O Ru
Calculated formula	C30 H43 Cl N2 O Ru
SMILES	[Ru]123456(Cl)(Oc7c(cc(cc7N7C=1N(C=C7)C(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
Title of publication	Synthesis, Structures, and Norbornene ROMP Behavior ofo-Aryloxide-N-Heterocyclic Carbenep-Cymene Ruthenium Complexes
Authors of publication	Kong, Yong; Xu, Shansheng; Song, Haibin; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5527
a	15.113 ± 0.003 Å
b	12.812 ± 0.003 Å
c	16.386 ± 0.003 Å
α	90°
β	113.31 ± 0.03°
γ	90°
Cell volume	2913.8 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0285
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178677 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88.	4078862.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078862.cif
66417	2012-09-09	cif/ Adding structures of 4078862 via cif-deposit CGI script.	4078862.cif