Crystallography Open Database

Information card for entry 4076853

Preview

Coordinates	4076853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H56 Cl O5 P2 Rh
Calculated formula	C47 H56 Cl O5 P2 Rh
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2O[P]2(Oc3c(cc(c(c3c3c(c(cc(c3O2)C(C)(C)C)C)C)C)C)C(C)(C)C)[Rh]1(C#[O])Cl.CCOCC
Title of publication	Electronic Differences between Coordinating Functionalities of Chiral Phosphine−Phosphites and Effects in Catalytic Enantioselective Hydrogenation
Authors of publication	Suárez, Andrés; Méndez-Rojas, Miguel A.; Pizzano, Antonio
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	22
Pages of publication	4611
a	10.0304 ± 0.0002 Å
b	13.3552 ± 0.0003 Å
c	34.9411 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4680.64 ± 0.19 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178657 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/68.	4076853.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076853.cif
54090	2012-04-20	cif/ Adding structures of 4076853 via cif-deposit CGI script.	4076853.cif