Crystallography Open Database

Information card for entry 1515553

Preview

Coordinates	1515553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 N6 P
Calculated formula	C54 H76 N6 P
SMILES	[P](N=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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	63.385 ± 0.004 Å
b	12.6019 ± 0.0008 Å
c	38.409 ± 0.003 Å
α	90°
β	98.769 ± 0.004°
γ	90°
Cell volume	30321 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1515553.cif
137402	2015-05-27	cif/1 Fixing Z values and formulae	1515553.cif
111861	2014-04-28	cif/ Adding structures of 1515553, 1515554 via cif-deposit CGI script.	1515553.cif