Crystallography Open Database

Information card for entry 4087005

Preview

Coordinates	4087005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H44 Cl O P2 Rh
Calculated formula	C33 H44 Cl O P2 Rh
SMILES	[Rh]12([P](C(C)C)(C(C)C)c3cccc4c3[O]2c2c(C4(C)C)cccc2[P]1(C(C)C)C(C)C)c1cc(Cl)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	14.7544 ± 0.0011 Å
b	19.8932 ± 0.0016 Å
c	21.5065 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6312.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0885
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4087005.cif