Crystallography Open Database

Information card for entry 4104784

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Structure parameters

Formula	C51 H40 O3 P2
Calculated formula	C51 H40 O3 P2
SMILES	P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1C(=C=C(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.O
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	10.8456 ± 0.0004 Å
b	16.0031 ± 0.0005 Å
c	11.1904 ± 0.0005 Å
α	90°
β	96.834 ± 0.002°
γ	90°
Cell volume	1928.44 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4104784.cif
178793	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.	4104784.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104784.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104784.cif
29814	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104784 via cif-deposit CGI script.	4104784.cif