Crystallography Open Database

Information card for entry 1571165

Preview

Coordinates	1571165.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabco hydronium tri-bromide
Chemical name	(1,4-diazabicyclo[2.2.2]octane) hydronium tri-bromide
Formula	C6 H17 Br3 N2 O
Calculated formula	C6 H17 Br3 N2 O
Title of publication	Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.
Authors of publication	Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	Pt 5
Pages of publication	544 - 550
a	16.0425 ± 0.0001 Å
b	16.0425 ± 0.0001 Å
c	7.9666 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	1775.61 ± 0.16 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290375 (current)	2024-03-07	cif/ Adding structures of 1571164, 1571165 via cif-deposit CGI script.	1571165.cif