Crystallography Open Database

Information card for entry 4334711

Preview

Coordinates	4334711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H42 Cl Ir O P2
Calculated formula	C27 H42 Cl Ir O P2
SMILES	[IrH2]12(Cl)[P](C(C)C)(C(C)C)c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C
Title of publication	Xantphos-Type Complexes of Group 9: Rhodium versus Iridium
Authors of publication	Miguel A. Esteruelas; Montserrat Oliván; Andrea Vélez
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5339 - 5349
a	34.917 ± 0.003 Å
b	12.1423 ± 0.001 Å
c	14.2955 ± 0.0011 Å
α	90°
β	113.114 ± 0.001°
γ	90°
Cell volume	5574.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0802
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.234
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
179450 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/47.	4334711.cif
100583	2014-02-06	cif/ Adding structures of 4334711 via cif-deposit CGI script.	4334711.cif