Crystallography Open Database

Information card for entry 1501748

Preview

Coordinates	1501748.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pentaguanidinium diethoxysolfo-fluoro-sulfate
Chemical name	pentaguanidinium diethoxysolfo-fluoro-sulfate
Formula	C9 H40 F N15 O12 S3
Calculated formula	C9 H40 F N15 O12 S3
Title of publication	Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.
Authors of publication	Szafrański, Marek
Journal of publication	The journal of physical chemistry. B
Year of publication	2011
Journal volume	115
Journal issue	34
Pages of publication	10277 - 10284
a	20.171 ± 0.004 Å
b	10.563 ± 0.002 Å
c	14.348 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3057.1 ± 1.1 Å³
Cell temperature	240 ± 0.1 K
Ambient diffraction temperature	240 ± 0.1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	1501748.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501748.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501748.cif
35097	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501748 via cif-deposit CGI script.	1501748.cif