Crystallography Open Database

Information card for entry 1512260

Preview

Coordinates	1512260.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	h24 TBAB clathrate hydrate
Chemical name	tetra-n-butylammonium bromide clathrate hydrate
Formula	C16 H84 Br N O24
Calculated formula	C12 H27 Br0.651417 N0.75 O18.7925
Title of publication	Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.
Authors of publication	Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu
Journal of publication	The journal of physical chemistry. B
Year of publication	2013
Journal volume	117
Journal issue	36
Pages of publication	10677 - 10685
a	23.492 ± 0.003 Å
b	23.492 ± 0.003 Å
c	38.021 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	20983 ± 6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.2679
Residual factor for significantly intense reflections	0.1987
Weighted residual factors for significantly intense reflections	0.4307
Weighted residual factors for all reflections included in the refinement	0.4984
Goodness-of-fit parameter for all reflections included in the refinement	1.83
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.	1512260.cif
89042	2013-10-09	cif/ Adding structures of 1512260 via cif-deposit CGI script.	1512260.cif