Crystallography Open Database

Information card for entry 4083051

Preview

Coordinates	4083051.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Cl N3 O4 Ru S
Calculated formula	C27 H26 Cl N3 O4 Ru S
SMILES	[Ru]123456(Cl)(N(S(=O)(=O)c7ccc(N(=O)=O)cc7)c7ccccc7c7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
Title of publication	Ruthenium-Catalyzed Direct C‒H Amidation of Arenes: A Mechanistic Study
Authors of publication	Zhang, Lu−Lu; Li, Lian-Hua; Wang, Yu-Qi; Yang, Yan-Fang; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	8
Pages of publication	1905
a	8.18468 ± 0.0001 Å
b	11.04538 ± 0.00014 Å
c	29.0948 ± 0.0004 Å
α	90°
β	95.875 ± 0.0012°
γ	90°
Cell volume	2616.44 ± 0.06 Å³
Cell temperature	292.1 ± 0.8 K
Ambient diffraction temperature	292.1 ± 0.8 K
Number of distinct elements	7
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	0.0397
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178719 (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 4/08/30.	4083051.cif
112803	2014-05-04	cif/ Updating files of 4083051, 4083052 Original log message: Adding full bibliography for 4083051--4083052.cif.	4083051.cif
109610	2014-04-17	cif/ Adding structures of 4083051 via cif-deposit CGI script.	4083051.cif