Crystallography Open Database

Information card for entry 4510851

Preview

Coordinates	4510851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 Br Cl N
Calculated formula	C6 H7 Br Cl N
SMILES	Brc1c(cccc1)[NH3+].[Cl-]
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	15.606 ± 0.002 Å
b	5.4026 ± 0.0007 Å
c	8.7865 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	740.82 ± 0.16 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	0.0259
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
179655 (current)	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.	4510851.cif
113570	2014-05-13	cif/ Adding structures of 4510851 via cif-deposit CGI script.	4510851.cif