Crystallography Open Database

Information card for entry 1515554

Preview

Coordinates	1515554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H98 N7 P V
Calculated formula	C66 H98 N7 P V
SMILES	[V](N(CC(C)(C)C)c1cc(cc(c1)C)C)(N=PN=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(N(CC(C)(C)C)c1cc(cc(c1)C)C)N(CC(C)(C)C)c1cc(cc(c1)C)C
Title of publication	N-Heterocyclic carbenes versus transition metals for stabilizing phosphinyl radicals
Authors of publication	Back, Olivier; Donnadieu, Bruno; von Hopffgarten, Moritz; Klein, Susanne; Tonner, Ralf; Frenking, Gernot; Bertrand, Guy
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	5
Pages of publication	858
a	11.516 ± 0.006 Å
b	22.439 ± 0.011 Å
c	25.37 ± 0.012 Å
α	90°
β	98.889 ± 0.008°
γ	90°
Cell volume	6477 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1689
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	1515554.cif
111861	2014-04-28	cif/ Adding structures of 1515553, 1515554 via cif-deposit CGI script.	1515554.cif