Crystallography Open Database

Information card for entry 1516646

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Coordinates	1516646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Br Cl N
Calculated formula	C5 H5 Br Cl N
SMILES	[Cl-].Brc1cc[nH+]cc1
Title of publication	The nature of halogen...halide synthons: theoretical and crystallographic studies.
Authors of publication	Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
Journal of publication	The journal of physical chemistry. A
Year of publication	2007
Journal volume	111
Journal issue	12
Pages of publication	2319 - 2328
a	4.3924 ± 0.0009 Å
b	8.1794 ± 0.0016 Å
c	9.4338 ± 0.0019 Å
α	90°
β	95.83 ± 0.03°
γ	90°
Cell volume	337.18 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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