Crystallography Open Database

Information card for entry 4087004

Preview

Coordinates	4087004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H44 F O P2 Rh
Calculated formula	C33 H44 F O P2 Rh
SMILES	[Rh]12([P](c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)c1cc(F)ccc1
Title of publication	Selective C‒Cl Bond Oxidative Addition of Chloroarenes to a POP‒Rhodium Complex
Authors of publication	Curto, Sheila G.; Esteruelas, Miguel A.; Oliván, Montserrat; Oñate, Enrique; Vélez, Andrea
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	1
Pages of publication	114
a	14.6602 ± 0.0004 Å
b	20.0564 ± 0.0007 Å
c	21.1865 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6229.5 ± 0.4 Å³
Cell temperature	150.05 ± 0.1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
191293 (current)	2017-02-04	cif/ Adding structures of 4087003, 4087004, 4087005, 4087006, 4087007 via cif-deposit CGI script.	4087004.cif