Crystallography Open Database

Information card for entry 1512259

Preview

Coordinates	1512259.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	h32 TBAB clathrate hydrate
Chemical name	tetra-n-butylammonium bromide clathrate hydrate
Formula	C16 H101 Br N O32.5
Calculated formula	C14.4 H32.8 Br0.8496 N1.2 O30.4112
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	23.506 ± 0.003 Å
b	23.506 ± 0.003 Å
c	12.563 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6941 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	84
Hermann-Mauguin space group symbol	P 42/m
Hall space group symbol	-P 4c
Residual factor for all reflections	0.2256
Residual factor for significantly intense reflections	0.2044
Weighted residual factors for significantly intense reflections	0.5597
Weighted residual factors for all reflections included in the refinement	0.5754
Goodness-of-fit parameter for all reflections included in the refinement	2.615
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.	1512259.cif
89041	2013-10-09	cif/ Adding structures of 1512259 via cif-deposit CGI script.	1512259.cif