Crystallography Open Database

Information card for entry 4510848

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Structure parameters

Formula	C6 H7 Br Cl N
Calculated formula	C6 H7 Br Cl N
SMILES	[Br-].Clc1cccc([NH3+])c1
Title of publication	Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy
Authors of publication	Attrell, Robert J.; Widdifield, Cory M.; Korobkov, Ilia; Bryce, David L.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1641
a	16.1551 ± 0.0005 Å
b	5.5958 ± 0.0002 Å
c	8.4538 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	764.23 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510848.cif
179655	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510848.cif
113567	2014-05-13	cif/ Adding structures of 4510848 via cif-deposit CGI script.	4510848.cif