Crystallography Open Database

Information card for entry 1507950

Preview

Coordinates	1507950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gandelman-93 (Yuri)
Formula	C36 H32 Cl4 F6 N3 O P3 Rh
Calculated formula	C36 H32 Cl4 F6 N3 O P3 Rh
SMILES	[Rh]1(Cl)([P](CCn2n[n+](CC[P]1(c1ccccc1)c1ccccc1)c1c2cccc1)(c1ccccc1)c1ccccc1)C#[O].ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
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	14.09 ± 0.003 Å
b	18.71 ± 0.004 Å
c	15.558 ± 0.004 Å
α	90°
β	101.48 ± 0.03°
γ	90°
Cell volume	4019.4 ± 1.6 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	1507950.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507950.cif
62496	2012-07-09	cif/ Adding structures of 1507950 via cif-deposit CGI script.	1507950.cif