Crystallography Open Database

Information card for entry 1518699

Preview

Coordinates	1518699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 F2 O5 P
Calculated formula	C33 H29 F2 O5 P
SMILES	[P+](C(F)(F)C(C1=C([O-])OC(OC1=O)(C)C)c1ccc(OC)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Difluoromethylene Phosphabetaine as an Equivalent of Difluoromethyl Carbanion.
Authors of publication	Levin, Vitalij V.; Trifonov, Alexey L.; Zemtsov, Artem A.; Struchkova, Marina I.; Arkhipov, Dmitry E.; Dilman, Alexander D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6256
a	9.2855 ± 0.0003 Å
b	30.8566 ± 0.001 Å
c	9.7988 ± 0.0003 Å
α	90°
β	95.17 ± 0.001°
γ	90°
Cell volume	2796.12 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1058
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518699.cif
131309	2015-02-07	cif/ Adding structures of 1518699 via cif-deposit CGI script.	1518699.cif