Crystallography Open Database

Information card for entry 7026138

Preview

Coordinates	7026138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H45 Cl I Ir P4
Calculated formula	C50 H45 Cl I Ir P4
SMILES	[IrH]12(Cl)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
Title of publication	An iridium-mediated C-H activation/CO2-carboxylation reaction of 1,1-bisdiphenylphosphinomethane.
Authors of publication	Langer, Jens; Fabra, María José; García-Orduña, Pilar; Lahoz, Fernando J.; Görls, Helmar; Oro, Luis A.; Westerhausen, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	33
Pages of publication	7813 - 7821
a	12.721 ± 0.0005 Å
b	16.17 ± 0.0003 Å
c	25.204 ± 0.0007 Å
α	90°
β	120.22 ± 0.003°
γ	90°
Cell volume	4479.9 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.1138
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2139
Weighted residual factors for all reflections included in the refinement	0.2321
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179967 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/61.	7026138.cif
93415	2014-01-13	cif/ Adding structures of 7026133, 7026134, 7026135, 7026136, 7026137, 7026138 via cif-deposit CGI script.	7026138.cif