Crystallography Open Database

Information card for entry 2108716

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Structure parameters

Chemical name	3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine
Formula	C6 H5 N7 O0.4
Calculated formula	C6 H5 N7 O0.4
Title of publication	Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds
Authors of publication	Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	6
a	28.1081 ± 0.0004 Å
b	28.1081 ± 0.0004 Å
c	4.06918 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	3214.92 ± 0.11 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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