Crystallography Open Database

Information card for entry 4085958

Preview

Coordinates	4085958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 Cl Ir O P2
Calculated formula	C32 H44 Cl Ir O P2
SMILES	[IrH]123([P](c4c(cccc4)C2(c2ccccc2[P]1(C(C)C)C(C)C)c1c(cccc1)[O]3C)(C(C)C)C(C)C)Cl
Title of publication	Iridium PCsp3P-type Complexes with a Hemilabile Anisole Tether
Authors of publication	Babbini, Dominic C.; Iluc, Vlad M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3141
a	10.3699 ± 0.0009 Å
b	10.6122 ± 0.0009 Å
c	15.2348 ± 0.0013 Å
α	76.741 ± 0.001°
β	86.009 ± 0.001°
γ	67.424 ± 0.001°
Cell volume	1506.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4085958.cif
152889	2015-08-05	cif/ Updating files of 4085955, 4085956, 4085957, 4085958, 4085959, 4085960, 4085961, 4085962 Original log message: Adding full bibliography for 4085955--4085962.cif.	4085958.cif
139599	2015-06-25	cif/ Adding structures of 4085955, 4085956, 4085957, 4085958, 4085959, 4085960, 4085961, 4085962 via cif-deposit CGI script.	4085958.cif