Crystallography Open Database

Information card for entry 2240264

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Structure parameters

Chemical name	3-Amino-1-propylpyridinium bromide
Formula	C8 H13 Br N2
Calculated formula	C8 H13 Br N2
SMILES	[Br-].[n+]1(cc(N)ccc1)CCC
Title of publication	Crystal structure of 3-amino-1-propylpyridinium bromide
Authors of publication	Venkatesan, P.; Rajakannan, V.; Thamotharan, S.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	12
Pages of publication	580 - 583
a	8.2937 ± 0.0001 Å
b	17.4137 ± 0.0003 Å
c	26.9626 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3894.05 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181902 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02	2240264.cif 2240264.hkl
181322	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02.	2240264.cif 2240264.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240264.cif 2240264.hkl
128017	2014-11-30	cif/ hkl/ Adding structures of 2240264 via cif-deposit CGI script.	2240264.cif 2240264.hkl