Crystallography Open Database

Information card for entry 4084728

Preview

Coordinates	4084728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 Br N2 Ru
Calculated formula	C33 H35 Br N2 Ru
SMILES	[Ru]123456(Br)(c7ccccc7N7c8ccccc8N(C=17)Cc1c(C)cc(cc1C)C)[c]1(C)[cH]2[cH]3[c]4([cH]5[cH]61)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	8.486 ± 0.002 Å
b	15.749 ± 0.004 Å
c	20.874 ± 0.006 Å
α	90°
β	93.836 ± 0.005°
γ	90°
Cell volume	2783.5 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0785
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	4084728.cif
126803	2014-11-11	cif/ Adding structures of 4084721, 4084722, 4084723, 4084724, 4084725, 4084726, 4084727, 4084728, 4084729 via cif-deposit CGI script.	4084728.cif