Crystallography Open Database

Information card for entry 8105003

Preview

Coordinates	8105003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.5 H3 Br0.5 N2.5
Calculated formula	C3.5 H3 Br0.5 N2.5
Title of publication	The crystal structure of 5-bromo-2-(1-methyl-1H-tetrazol-5-yl)pyridine, C7H6BrN5
Authors of publication	Tang, Hang-Jun; Xu, Yang-Rong; Wang, Xiao-Hui; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	23 - 25
a	12.3735 ± 0.0008 Å
b	20.869 ± 0.0011 Å
c	6.8385 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1765.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	A e a m
Hall space group symbol	-A 2 2ab
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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