Crystallography Open Database

Information card for entry 4122883

Preview

Coordinates	4122883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.81 H29.34 B Br0.47 F20 O2
Calculated formula	C42.8062 H29.3385 B Br0.4677 F20 O2
Title of publication	Enabling Catalytic Ketone Hydrogenation by Frustrated Lewis Pairs.
Authors of publication	Mahdi, Tayseer; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141031153414000
a	12.7865 ± 0.0006 Å
b	19.9241 ± 0.0009 Å
c	17.011 ± 0.0007 Å
α	90°
β	106.744 ± 0.001°
γ	90°
Cell volume	4150 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179030 (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 4/12/28.	4122883.cif
126153	2014-11-01	cif/ Adding structures of 4122883 via cif-deposit CGI script.	4122883.cif