Crystallography Open Database

Information card for entry 7029375

Preview

Coordinates	7029375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cl2 F12 N6 O P3 Ru
Calculated formula	C40 H39 Cl2 F12 N6 O P3 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(Nc3ccccc3)CN3C=CN(C=23)Cc2[n]1cccc2)([N]#CC)[N]#CC.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Donor functionalized ruthenium N-heterocyclic carbene complexes in alcohol oxidation reactions.
Authors of publication	Naziruddin, Abbas Raja; Zhuang, Chun-Shiuan; Lin, Wan-Jung; Hwang, Wen-Shu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5335 - 5342
a	11.6726 ± 0.0007 Å
b	18.6442 ± 0.0011 Å
c	21.5813 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4696.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.0814
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029375.cif
107137	2014-03-18	cif/ Adding structures of 7029375, 7029376 via cif-deposit CGI script.	7029375.cif