Crystallography Open Database

Information card for entry 4109917

Preview

Coordinates	4109917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.5 H37.5 B Cl7.5 N7 O4 P W
Calculated formula	C29.5 H37.5 B Cl7.5 N7 O4 P W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@@H]2[C@H]([CH]3=1)[C@@H]([C@@H]2O)c1cc(OC)ccc1.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=O)C[C@H]2[C@@H]([CH]3=1)[C@H]([C@H]2O)c1cc(OC)ccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	[2+2] Cycloaddition Reactions with a Tungsten-Stabilized 2H-Phenol
Authors of publication	Michael A. Todd; Michal Sabat; William H. Myers; W. Dean Harman
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11010 - 11011
a	16.871 ± 0.003 Å
b	17.435 ± 0.003 Å
c	17.808 ± 0.003 Å
α	69.54 ± 0.02°
β	68.67 ± 0.02°
γ	69.36 ± 0.02°
Cell volume	4416.5 ± 1.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2272
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109917.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109917.cif
58695	2012-05-29	cif/ Adding structures of 4109917 via cif-deposit CGI script.	4109917.cif