Crystallography Open Database

Information card for entry 1519172

1519171 << 1519172 >> 1519173

Preview

Coordinates	1519172.cif

Structure parameters

Formula	C11 H18 F6 N O4 P
Calculated formula	C11 H18 F6 N O4 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O(C(OC)c1[nH+]c(ccc1)C(OC)OC)C
Title of publication	C22H36F12N2O8P2
Authors of publication	Orrell, Keith G.; Hibbs, Dai E.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1996
Pages of publication	793
a	13.958 ± 0.003 Å
b	7.246 ± 0.0013 Å
c	32.562 ± 0.002 Å
α	90°
β	98.7 ± 0.02°
γ	90°
Cell volume	3255.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0841
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1519172.cif
176729	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.	1519172.cif
135488	2015-05-04	cif/ Adding structures of 1519172 via cif-deposit CGI script.	1519172.cif