Crystallography Open Database

Information card for entry 4104783

Preview

Coordinates	4104783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Br2
Calculated formula	C27 H18 Br2
SMILES	C(=C(c1c(cccc1)Br)c1ccccc1)=C(c1c(cccc1)Br)c1ccccc1
Title of publication	Allenes in Asymmetric Catalysis: Asymmetric Ring Opening of meso-Epoxides Catalyzed by Allene-Containing Phosphine Oxides
Authors of publication	Xiaotao Pu; Xiangbing Qi; Joseph M. Ready
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10364 - 10365
a	14.7945 ± 0.0008 Å
b	7.6873 ± 0.0005 Å
c	10.2968 ± 0.0008 Å
α	90°
β	107.147 ± 0.003°
γ	90°
Cell volume	1119 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178793 (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 4/10/47.	4104783.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104783.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104783.cif
29813	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104783 via cif-deposit CGI script.	4104783.cif