Crystallography Open Database

Information card for entry 2206687

2206686 << 2206687 >> 2206688

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Structure parameters

Chemical name	1H-Triazole
Formula	C6 H5 N3
Calculated formula	C6 H5 N3
SMILES	[nH]1nnc2ccccc12
Title of publication	Polymorph β of 1<i>H</i>-benzotriazole
Authors of publication	Sławomir Krawczyk; Maria Gdaniec
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o2967 - o2969
a	4.2422 ± 0.0011 Å
b	17.827 ± 0.006 Å
c	20.685 ± 0.007 Å
α	72.63 ± 0.03°
β	87.15 ± 0.02°
γ	86.23 ± 0.03°
Cell volume	1489 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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