Crystallography Open Database

Information card for entry 4108183

Preview

Coordinates	4108183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br F6 O4 P
Calculated formula	C11 H10 Br F6 O4 P
SMILES	Brc1ccc(cc1)[C@@H](O)P(=O)(OCC(F)(F)F)OCC(F)(F)F
Title of publication	Catalytic Enantioselective Pudovik Reaction of Aldehydes and Aldimines with Tethered Bis(8-quinolinato) (TBOx) Aluminum Complex
Authors of publication	Joshua P. Abell; Hisashi Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10521 - 10523
a	11.689 ± 0.018 Å
b	8.154 ± 0.013 Å
c	16.11 ± 0.02 Å
α	90°
β	94.01 ± 0.02°
γ	90°
Cell volume	1532 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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
178827 (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 4/10/81.	4108183.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108183.cif
56519	2012-05-11	cif/ Adding structures of 4108183 via cif-deposit CGI script.	4108183.cif