Crystallography Open Database

Information card for entry 1548873

Preview

Coordinates	1548873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H60 Cl6 O4 Rh2
Calculated formula	C65 H60 Cl6 O4 Rh2
SMILES	[Rh]12345([Cl][Rh]6789([Cl]1)(Cl)[cH]1[c]%106[c]9(Cc6c(OC)cc9ccccc9c6c6c(c(OC)cc9ccccc69)C%10)[cH]8[c]71C(C)C)(Cl)[c]16[c]3(Cc3c(c7c(c(OC)cc8c7cccc8)C1)c1c(cc3OC)cccc1)[cH]5[c]4([cH]26)C(C)C.ClCCl
Title of publication	Tailored trisubstituted chiral Cp <sup> <i>x</i> </sup> Rh<sup>III</sup> catalysts for kinetic resolutions of phosphinic amides.
Authors of publication	Sun, Y.; Cramer, N.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	11
Pages of publication	2981 - 2985
a	9.524 ± 0.0005 Å
b	17.1108 ± 0.0009 Å
c	36.4272 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5936.3 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0687
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228852 (current)	2019-11-17	cif/ Updating files of 1548872, 1548873 Original log message: Adding full bibliography for 1548872--1548873.cif.	1548873.cif
206217	2018-02-06	cif/ Adding structures of 1548872, 1548873 via cif-deposit CGI script.	1548873.cif