Crystallography Open Database

Information card for entry 7213568

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Structure parameters

Formula	C5 H5 Br I N
Calculated formula	C5 H5 Br I N
SMILES	I[n+]1ccccc1.[Br-]
Title of publication	Colossal thermal expansion and negative thermal expansion in simple halogen bonded complexes
Authors of publication	Jones, Richard H.; Knight, Kevin S.; Marshall, William G.; Clews, John; Darton, Richard J.; Pyatt, Daniel; Coles, Simon J.; Horton, Peter N.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	237
a	4.3813 ± 0.0002 Å
b	12.6339 ± 0.0005 Å
c	14.1942 ± 0.0004 Å
α	90°
β	97.706 ± 0.002°
γ	90°
Cell volume	778.59 ± 0.05 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
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	0.0455
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for all reflections	0.1079
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.0417
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213568.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7213568.cif
105127	2014-03-11	cif/ Adding structures of 7213566, 7213567, 7213568, 7213569, 7213570 via cif-deposit CGI script.	7213568.cif