Crystallography Open Database

Information card for entry 7112769

Preview

Coordinates	7112769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F O6 P W
Calculated formula	C22 H22 F O6 P W
SMILES	[C@@H]1(c2ccccc2)O[C@]2([C@@]([C@@H](C(=C2C)C)C)(C)[P@@]1(F)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C.[C@H]1(c2ccccc2)O[C@@]2([C@]([C@H](C(=C2C)C)C)(C)[P@]1(F)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C
Title of publication	Competing ring cleavage of transient O-protonated oxaphosphirane complexes: 1,3-oxaphospholane and η2-Wittig ylide complex formation.
Authors of publication	Marinas Pérez, Janaina; Albrecht, Carolin; Helten, Holger; Schnakenburg, Gregor; Streubel, Rainer
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	38
Pages of publication	7244 - 7246
a	10.4284 ± 0.0002 Å
b	6.5672 ± 0.0001 Å
c	33.0807 ± 0.0007 Å
α	90°
β	96.3597 ± 0.0009°
γ	90°
Cell volume	2251.6 ± 0.07 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0261
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112769.cif
112081	2014-04-29	cif/ Adding structures of 7112769 via cif-deposit CGI script.	7112769.cif