Crystallography Open Database

Information card for entry 7110831

Preview

Coordinates	7110831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1,2-bis(diphenylphosphino)benzene)bis(sigma-allyl)(pi-allyl)iridium
Formula	C53 H55 Ir P2
Calculated formula	C39 H39 Ir P2
SMILES	[Ir]123([P](c4c([P]1(c1ccccc1)c1ccccc1)cccc4)(c1ccccc1)c1ccccc1)(CC=C)(CC=C)[CH2]=[CH]2C3
Title of publication	Chemistry of M(allyl)3 (M = Rh, Ir) compounds: structural characterization of tris(allyl)iridium complexes with phosphorus ligands
Authors of publication	John, Kevin D.; Scott, Brian L.; Baker, R. Thomas; Sattelberger, Alfred P.; Salazar, Kenneth V.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	7
Pages of publication	581
a	10.7816 ± 0.0005 Å
b	13.5959 ± 0.0006 Å
c	13.9441 ± 0.0006 Å
α	86.058 ± 0.001°
β	71.302 ± 0.001°
γ	83.341 ± 0.001°
Cell volume	1921.98 ± 0.15 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0205
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110831.cif
95948	2014-01-28	cif/ Adding structures of 7110829, 7110830, 7110831 via cif-deposit CGI script.	7110831.cif