Crystallography Open Database

Information card for entry 1544832

Preview

Coordinates	1544832.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-(trimethylammonium)-benzoic acid iodide hydrate
Chemical name	3-(trimethylammonium)-benzoic acid iodide hydrate
Formula	C10 H16 I N O3
Calculated formula	C10 H16 I N O3
SMILES	[I-].OC(=O)c1cc(ccc1)[N+](C)(C)C.O
Title of publication	Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate
Authors of publication	Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław
Journal of publication	Structural Chemistry
Year of publication	2016
a	19.527 ± 0.0013 Å
b	7.7049 ± 0.0003 Å
c	19.617 ± 0.0012 Å
α	90°
β	118.58 ± 0.008°
γ	90°
Cell volume	2591.8 ± 0.3 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
189303 (current)	2016-12-21	cif/ Adding structures of 1544827, 1544828, 1544829, 1544830, 1544831, 1544832, 1544833, 1544834, 1544835, 1544836, 1544837, 1544838 via cif-deposit CGI script.	1544832.cif