Crystallography Open Database

Information card for entry 1546927

Preview

Coordinates	1546927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Cl2 F6 N4 O3 P Rh
Calculated formula	C44 H46 Cl2 F6 N4 O3 P Rh
SMILES	[Rh]123([O]=C(/C=C/C)n4[n]1c(cc4C)C)([n]1c(oc4ccc(cc14)C(C)(C)C)c1c2cccc1)[n]1c(oc2ccc(cc12)C(C)(C)C)c1c3cccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Combining the catalytic enantioselective reaction of visible-light-generated radicals with a by-product utilization system
Authors of publication	Huang, Xiaoqiang; Luo, Shipeng; Burghaus, Olaf; Webster, Richard D.; Harms, Klaus; Meggers, Eric
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.9931 ± 0.0005 Å
b	13.7713 ± 0.0006 Å
c	14.7325 ± 0.0006 Å
α	89.48 ± 0.001°
β	67.088 ± 0.001°
γ	79.592 ± 0.001°
Cell volume	2199.33 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
200105 (current)	2017-09-02	cif/ Adding structures of 1546925, 1546926, 1546927 via cif-deposit CGI script.	1546927.cif