Crystallography Open Database

Information card for entry 1516642

Preview

Coordinates	1516642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Br Cl N
Calculated formula	C5 H5 Br Cl N
SMILES	Brc1ccc[nH+]c1.[Cl-]
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	4.7691 ± 0.001 Å
b	7.7441 ± 0.0015 Å
c	9.1529 ± 0.0018 Å
α	84.26 ± 0.03°
β	76.91 ± 0.03°
γ	86.06 ± 0.03°
Cell volume	327.23 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516642.html