Crystallography Open Database

Information card for entry 7053747

Preview

Coordinates	7053747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H31.5 Cs O13 P0.5 S0.5
Calculated formula	C12 H24 Cs O13 P0.5 S0.5
Title of publication	Crystal forms of highly “dynamic” 18-crown[6] complexes with M[HSO4] and M[H2PO4] (M+ = NH4+, Rb+, Cs+): thermal behaviour and solid-state preparation
Authors of publication	Braga, Dario; Modena, Enrico; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1718
a	19.84 ± 0.007 Å
b	8.46 ± 0.004 Å
c	26.19 ± 0.018 Å
α	90°
β	101.14 ± 0.06°
γ	90°
Cell volume	4313 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2168
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053747.cif
96602	2014-01-29	cif/ Adding structures of 7053745, 7053746, 7053747, 7053748 via cif-deposit CGI script.	7053747.cif