Crystallography Open Database

Information card for entry 4121573

Preview

Coordinates	4121573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.58 H23.16 Cl2.16 F O
Calculated formula	C27.581 H23.162 Cl2.162 F O
Title of publication	Catalytic Asymmetric Synthesis of Tertiary Alkyl Fluorides: Negishi Cross-Couplings of Racemic α,α-Dihaloketones.
Authors of publication	Liang, Yufan; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5520 - 5524
a	11.4485 ± 0.0006 Å
b	5.9142 ± 0.0003 Å
c	17.0352 ± 0.0008 Å
α	90°
β	91.076 ± 0.003°
γ	90°
Cell volume	1153.23 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
179017 (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 4/12/15.	4121573.cif
110343	2014-04-18	cif/ Updating files of 4121570, 4121571, 4121572, 4121573, 4121574 Original log message: Adding full bibliography for 4121570--4121574.cif.	4121573.cif
108578	2014-04-02	cif/ Adding structures of 4121573 via cif-deposit CGI script.	4121573.cif