Crystallography Open Database

Information card for entry 1507949

Preview

Coordinates	1507949.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gandelman-91(Yuri)
Formula	C24 H52.33 Br Cl2 N5 O2.33 P2 Ru
Calculated formula	C24 H52.33 Br Cl2 N5 O2.33333 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P](CCn3[n]2[n+](cc3)CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=CN(C)C.[Br-].O.N(C=O)(C)C
Title of publication	Nitrenium ions as ligands for transition metals.
Authors of publication	Tulchinsky, Yuri; Iron, Mark A.; Botoshansky, Mark; Gandelman, Mark
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	7
Pages of publication	525 - 531
a	28.71 ± 0.006 Å
b	28.71 ± 0.006 Å
c	10.909 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	7787 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507949.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507949.cif
62495	2012-07-09	cif/ Adding structures of 1507949 via cif-deposit CGI script.	1507949.cif