Crystallography Open Database

Information card for entry 1502707

Preview

Coordinates	1502707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrabutylammonium chloride TS I clathrate hydrate
Chemical name	tetrabutylammonium chloride clathrate hydrate
Formula	C16 H100 Cl N O32
Calculated formula	C20 H47 Cl0.621 N1.25 O41.597
Title of publication	Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.
Authors of publication	Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	36
Pages of publication	11838 - 11846
a	23.5711 ± 0.0006 Å
b	23.5711 ± 0.0006 Å
c	12.4361 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6909.5 ± 0.4 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	0.1167
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.2853
Weighted residual factors for all reflections included in the refinement	0.2982
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1502707.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502707.cif
36660	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502707, 1502708, 1502709, 1502710 via cif-deposit CGI script.	1502707.cif