Crystallography Open Database

Information card for entry 4105225

Preview

Coordinates	4105225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H49.25 B3 Cl3.25 N O7 S0.75
Calculated formula	C59.203 H49.274 B3 Cl3.274 N O7 S0.783
Title of publication	Evidence for a Boroxinate Based Brønsted Acid Derivative of VAPOL as the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction
Authors of publication	Gang Hu; Li Huang; Rui H. Huang; William D. Wulff
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15615 - 15617
a	14.311 ± 0.003 Å
b	18.36 ± 0.004 Å
c	21.044 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5529 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.1545
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2242
Weighted residual factors for all reflections included in the refinement	0.245
Goodness-of-fit parameter for all reflections included in the refinement	1.413
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
178798 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/52.	4105225.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105225.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105225.cif
30419	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105225 via cif-deposit CGI script.	4105225.cif