Crystallography Open Database

Information card for entry 1507428

Preview

Coordinates	1507428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H9 F12 O5 P
Calculated formula	C18 H9 F12 O5 P
SMILES	P1(=O)(Oc2c(cccc2)C(O1)(C(F)(F)F)C(F)(F)F)Oc1c(cccc1)C(O)(C(F)(F)F)C(F)(F)F
Title of publication	Toward a Stable Hydroxyphosphorane
Authors of publication	Hanes, Robert E.; Lynch, Vincent M.; Anslyn, Eric V.; Dalby, Kevin N.
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	2
Pages of publication	201
a	11.2604 ± 0.0001 Å
b	15.5456 ± 0.0002 Å
c	12.5778 ± 0.0002 Å
α	90°
β	113.165 ± 0.001°
γ	90°
Cell volume	2024.23 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0371
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507428.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507428.cif
53958	2012-04-20	cif/ Adding structures of 1507428 via cif-deposit CGI script.	1507428.cif