Crystallography Open Database

Information card for entry 8104807

Preview

Coordinates	8104807.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-chloropropylammonium chloride
Chemical name	3-chloropropylammonium chloride
Formula	C3 H9 Cl2 N
Calculated formula	C3 H9 Cl2 N
SMILES	ClCCC[NH3+].[Cl-]
Title of publication	The crystal structure of 3-chloropropylammonium chloride, C3H9Cl2N
Authors of publication	Muller, Kina; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	285 - 286
a	8.7694 ± 0.0005 Å
b	9.6963 ± 0.0006 Å
c	14.8577 ± 0.0009 Å
α	90°
β	98.266 ± 0.003°
γ	90°
Cell volume	1250.24 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
273807 (current)	2022-03-18	cif/ Adding structures of 8104807 via cif-deposit CGI script.	8104807.cif