Crystallography Open Database

Information card for entry 1513842

Preview

Coordinates	1513842.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-bis(1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-2(3H)-ylidene)triphosphinyl
Formula	C54 H72 N4 P3
Calculated formula	C54 H72 N4 P3
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=P[P]P=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Sodium phosphaethynolate, Na(OCP), as a “P” transfer reagent for the synthesis of N-heterocyclic carbene supported P3 and PAsP radicals
Authors of publication	Tondreau, Aaron M.; Benkő, Zoltán; Harmer, Jeffrey R.; Grützmacher, Hansjörg
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1545
a	11.9151 ± 0.0002 Å
b	13.5428 ± 0.0002 Å
c	15.8914 ± 0.0003 Å
α	85.68 ± 0.001°
β	89.601 ± 0.001°
γ	79.255 ± 0.001°
Cell volume	2512.11 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1513842.cif
107087	2014-03-17	cif/ Adding structures of 1513839, 1513840, 1513841, 1513842, 1513843, 1513844, 1513845 via cif-deposit CGI script.	1513842.cif