Crystallography Open Database

Information card for entry 4086207

Preview

Coordinates	4086207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Cl F3 N5 O5 Ru S
Calculated formula	C27 H31 Cl F3 N5 O5 Ru S
SMILES	[Ru]123456(Cl)(c7c(C(=O)N1c1cc[n+](C)cc1)n(n[n+]7c1ccccc1)C)[c]1(C(C)C)[cH]2[cH]3[c]4(C)[cH]5[cH]61.[O-]S(=O)(=O)C(F)(F)F.O
Title of publication	Adaptive N-Mesoionic Ligands Anchored to a Triazolylidene for Ruthenium-Mediated (De)Hydrogenation Catalysis
Authors of publication	Donnelly, Kate F.; Segarra, Candela; Shao, Li-Xiong; Suen, Rachelle; Müller-Bunz, Helge; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4076
a	14.2038 ± 0.0001 Å
b	16.5766 ± 0.0002 Å
c	12.4661 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2935.15 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
154742 (current)	2015-09-06	cif/ Updating files of 4086207 Original log message: Adding full bibliography for 4086207.cif.	4086207.cif
153410	2015-08-14	cif/ Adding structures of 4086207 via cif-deposit CGI script.	4086207.cif