Crystallography Open Database

Information card for entry 4116104

Preview

Coordinates	4116104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H82 Cl2 Cu2 F6 N4 O6 S2
Calculated formula	C75 H82 Cl2 Cu2 F6 N4 O6 S2
Title of publication	Structural Origins of a Dramatic Variation in Catalyst Efficiency in Enantioselective Alkene Aziridination: Implications for Design of Ligands Based on Chiral Biaryldiamines
Authors of publication	Christopher J. Sanders; Kevin M. Gillespie; David Bell; Peter Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	7132 - 7133
a	11.4466 ± 0.0006 Å
b	18.114 ± 0.0009 Å
c	19.5085 ± 0.0006 Å
α	69.387 ± 0.001°
β	78.246 ± 0.001°
γ	82.443 ± 0.001°
Cell volume	3698.7 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0686
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1387
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
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116104.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116104.cif
70682	2013-01-03	cif/ Adding structures of 4116104 via cif-deposit CGI script.	4116104.cif