Crystallography Open Database

Information card for entry 4123154

Preview

Coordinates	4123154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.88 H52.33 Cu F9 N2 O2.38 P3
Calculated formula	C59.882 H52.329 Cu F9 N2 O2.382 P3
Title of publication	Catalytic Generation of α-CF3 Enolate: Direct Catalytic Asymmetric Mannich-Type Reaction of α-CF3 Amide.
Authors of publication	Yin, Liang; Brewitz, Lennart; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141219122731002
a	18.2815 ± 0.0003 Å
b	18.3875 ± 0.0003 Å
c	33.1185 ± 0.0006 Å
α	90°
β	96.477 ± 0.007°
γ	90°
Cell volume	11061.8 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.2173
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179033 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123154.cif
128945	2014-12-21	cif/ Adding structures of 4123154 via cif-deposit CGI script.	4123154.cif