Crystallography Open Database

Information card for entry 4084724

Preview

Coordinates	4084724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Br Cl N2 Ru
Calculated formula	C29 H32 Br Cl N2 Ru
SMILES	[Ru]123456(Cl)(=C7N(C=CN7Cc7c(cc(cc7C)C)C)c7c1cc(Br)cc7)[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	13.617 ± 0.0014 Å
b	14.744 ± 0.0016 Å
c	26.168 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5253.7 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
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.	4084724.cif
126803	2014-11-11	cif/ Adding structures of 4084721, 4084722, 4084723, 4084724, 4084725, 4084726, 4084727, 4084728, 4084729 via cif-deposit CGI script.	4084724.cif