Crystallography Open Database

Information card for entry 7158174

Preview

Coordinates	7158174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br N3 O
Calculated formula	C13 H8 Br N3 O
SMILES	BrC#Cc1cnc(NC(=O)c2ncccc2)cc1
Title of publication	Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides.
Authors of publication	Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	30
Pages of publication	6671 - 6681
a	3.8797 ± 0.0002 Å
b	21.319 ± 0.0014 Å
c	14.8922 ± 0.0009 Å
α	90°
β	95.148 ± 0.005°
γ	90°
Cell volume	1226.78 ± 0.13 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268947 (current)	2021-09-06	cif/ Updating files of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 Original log message: Adding full bibliography for 7158173--7158183.cif.	7158174.cif
267646	2021-07-20	cif/ Adding structures of 7158173, 7158174, 7158175, 7158176, 7158177, 7158178, 7158179, 7158180, 7158181, 7158182, 7158183 via cif-deposit CGI script.	7158174.cif