Crystallography Open Database

Information card for entry 4113222

Preview

Coordinates	4113222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 F6 N5 O2 P Ru
Calculated formula	C33 H37 F6 N5 O2 P Ru
SMILES	[Ru]123(Oc4ccccc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2ccccc2O1)([NH]1[C@@H](C)[C@@H]1c1ccccc1)[n]1ccn(c1)C.[P](F)(F)(F)(F)(F)[F-].[Ru]123(Oc4ccccc4C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2O1)([NH]1[C@H](C)[C@H]1c1ccccc1)[n]1ccn(c1)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	10.7773 ± 0.0008 Å
b	11.4121 ± 0.0009 Å
c	14.2929 ± 0.0011 Å
α	107.279 ± 0.002°
β	96.02 ± 0.002°
γ	98.386 ± 0.002°
Cell volume	1640.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0911
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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.	4113222.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113222.cif
65644	2012-09-05	cif/ Adding structures of 4113222 via cif-deposit CGI script.	4113222.cif