Crystallography Open Database

Information card for entry 4331598

Preview

Coordinates	4331598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 N4 P2
Calculated formula	C36 H28 N4 P2
SMILES	n1c(n(cc1)c1cccc(n2c(ncc2)P(c2ccccc2)c2ccccc2)c1)P(c1ccccc1)c1ccccc1
Title of publication	P(CH)P Pincer Rhodium(I) Complexes: The Key Role of Electron-Poor Imidazoliophosphine Extremities
Authors of publication	Cécile Barthes; Christine Lepetit; Yves Canac; Carine Duhayon; Davit Zargarian; Remi Chauvin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	48 - 58
a	10.1714 ± 0.0008 Å
b	20.5363 ± 0.0013 Å
c	15.1935 ± 0.0009 Å
α	90°
β	109.556 ± 0.003°
γ	90°
Cell volume	2990.6 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for all reflections	0.066
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.1229
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4331598.cif
97731	2014-01-29	cif/ Adding structures of 4331598 via cif-deposit CGI script.	4331598.cif