Crystallography Open Database

Information card for entry 4029789

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Structure parameters

Formula	C6 H7 Cl I N
Calculated formula	C6 H7 Cl I N
SMILES	Ic1ccc(cc1)[NH3+].[Cl-]
Title of publication	The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts.
Authors of publication	Raatikainen, Kari; Cametti, Massimo; Rissanen, Kari
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	4
a	8.28 ± 0.0003 Å
b	9.8354 ± 0.0005 Å
c	10.7554 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	875.89 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P 21 a b
Hall space group symbol	P -2b 2a
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0328
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029789.cif
178476	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029789.cif
120309	2014-07-14	cif/ Adding structures of 4029789, 4029790, 4029791, 4029792, 4029793, 4029794, 4029795 via cif-deposit CGI script.	4029789.cif