Crystallography Open Database

Information card for entry 7036522

Preview

Coordinates	7036522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H30 Cl2 N2 O3 Ru S
Calculated formula	C23.5 H30 Cl2 N2 O3 Ru S
SMILES	[Ru]123456(Cl)([c]7([cH]5[cH]4[c]3([cH]2[cH]17)C(C)C)C)=C1N(C=CN1CS(=O)(=O)O6)c1c(cc(cc1C)C)C.C(Cl)Cl
Title of publication	Ruthenium(ii) and iridium(iii) complexes featuring NHC-sulfonate chelate.
Authors of publication	Rajaraman, A.; Sahoo, A. R.; Hild, F.; Fischmeister, C.; Achard, M.; Bruneau, C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	40
Pages of publication	17467 - 17472
a	13.1459 ± 0.0007 Å
b	13.5527 ± 0.0007 Å
c	16.4259 ± 0.0008 Å
α	85.17 ± 0.002°
β	81.3 ± 0.002°
γ	74.43 ± 0.002°
Cell volume	2783.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2172
Weighted residual factors for all reflections included in the refinement	0.2278
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
182257 (current)	2016-04-27	cif/7 Fixing some files with wrong Z'	7036522.cif
161900	2015-10-09	cif/ Updating files of 7036522, 7036523, 7036524 Original log message: Adding full bibliography for 7036522--7036524.cif.	7036522.cif
156343	2015-09-16	cif/ Adding structures of 7036522, 7036523, 7036524 via cif-deposit CGI script.	7036522.cif