Crystallography Open Database

Information card for entry 2023173

2023172 << 2023173 >> 2023174

Preview

Coordinates	2023173.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Bromoethylammonium bromide
Formula	C2 H7 Br2 N
Calculated formula	C2 H7 Br2 N
SMILES	[Br-].BrCC[NH3+]
Title of publication	Crystal structure and Hirshfeld surface analysis of 2-bromo-ethyl-ammonium bromide - a possible side product upon synthesis of hybrid perovskites.
Authors of publication	Semenikhin, Oleksandr A.; Shova, Sergiu; Golenya, Irina A.; Naumova, Dina D.; Gural'skiy, Il'ya A.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	738 - 741
a	7.8966 ± 0.0004 Å
b	8.3394 ± 0.0004 Å
c	9.0089 ± 0.0004 Å
α	90°
β	100.546 ± 0.005°
γ	90°
Cell volume	583.24 ± 0.05 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
294006 (current)	2024-08-07	cif/ Updating files of 2023173 Original log message: Adding full bibliography for 2023173.cif.	2023173.cif
292463	2024-06-19	cif/ Adding structures of 2023173 via cif-deposit CGI script.	2023173.cif