Crystallography Open Database

Information card for entry 4084725

Preview

Coordinates	4084725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 Cl N2 O Ru
Calculated formula	C30 H35 Cl N2 O Ru
SMILES	[Ru]123456(Cl)(c7cc(OC)ccc7N7C=CN(C=17)Cc1c(cc(cc1C)C)C)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
Title of publication	Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes
Authors of publication	Ma, Chong; Ai, Chunjin; Li, Zhefu; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5164
a	14.814 ± 0.003 Å
b	13.925 ± 0.003 Å
c	27.373 ± 0.006 Å
α	90°
β	104.9 ± 0.03°
γ	90°
Cell volume	5457 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0757
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
178736 (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 4/08/47.	4084725.cif
126803	2014-11-11	cif/ Adding structures of 4084721, 4084722, 4084723, 4084724, 4084725, 4084726, 4084727, 4084728, 4084729 via cif-deposit CGI script.	4084725.cif