Crystallography Open Database

Information card for entry 4113221

Preview

Coordinates	4113221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 F6 N4 O2 P Ru
Calculated formula	C31 H38 F6 N4 O2 P Ru
SMILES	[Ru]123(Oc4ccccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)([n]1ccccc1)[NH]1C(C1(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-].[Ru]123(Oc4ccccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)([n]1ccccc1)[NH]1C(C1(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Direct Aziridination of Alkenes by a Cationic (Salen)ruthenium(VI) Nitrido Complex
Authors of publication	Wai-Lun Man; William W. Y. Lam; Shek-Man Yiu; Tai-Chu Lau; Shie-Ming Peng
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15336 - 15337
a	9.2912 ± 0.0001 Å
b	19.79 ± 0.0002 Å
c	17.9581 ± 0.0002 Å
α	90°
β	96.8958 ± 0.0008°
γ	90°
Cell volume	3278.12 ± 0.06 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178903 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113221.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113221.cif
65643	2012-09-05	cif/ Adding structures of 4113221 via cif-deposit CGI script.	4113221.cif