Crystallography Open Database

Information card for entry 1512186

Preview

Coordinates	1512186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 B Cl2 F4 O3 P2 Rh
Calculated formula	C42 H36 B Cl2 F4 O3 P2 Rh
SMILES	[Rh]1234([P]5(Oc6c(c7c(cc6)cccc7)c6c(O5)ccc5c6cccc5)O[C@H]([P]1(c1ccccc1)c1ccccc1)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.[B](F)(F)(F)[F-].C(Cl)Cl
Title of publication	Small Bite-Angle P-OP Ligands for Asymmetric Hydroformylation and Hydrogenation.
Authors of publication	Fernández-Pérez, Héctor; Benet-Buchholz, J; Vidal-Ferran, Anton
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	14
Pages of publication	3634 - 3637
a	10.657 ± 0.0012 Å
b	16.6458 ± 0.0019 Å
c	22.554 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4001 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0794
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2131
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512186.cif
132059	2015-02-19	cif/1/51/21/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1512185, 1512186.	1512186.cif
87901	2013-08-27	cif/ Adding structures of 1512185, 1512186 via cif-deposit CGI script.	1512186.cif