Crystallography Open Database

Information card for entry 7029376

Preview

Coordinates	7029376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 F12 N7 O P3 Ru
Calculated formula	C47 H44 F12 N7 O P3 Ru
SMILES	[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2CN2C=CN(C=12)CC(=O)N(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[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	12.1842 ± 0.0006 Å
b	13.2317 ± 0.0008 Å
c	16.7148 ± 0.0008 Å
α	84.625 ± 0.001°
β	76.091 ± 0.001°
γ	71.868 ± 0.001°
Cell volume	2485.3 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0603
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	7029376.cif
107137	2014-03-18	cif/ Adding structures of 7029375, 7029376 via cif-deposit CGI script.	7029376.cif