Crystallography Open Database

Information card for entry 2108720

Preview

Coordinates	2108720.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine
Formula	C6 H5 N7 O0.5
Calculated formula	C6 H5 N7 O0.5
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	27.972 ± 0.006 Å
b	27.972 ± 0.006 Å
c	3.9991 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3129 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	580000 kPa
Ambient diffracton pressure	580000 kPa
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	0.3085
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.2482
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259226 (current)	2020-11-24	cif/ hkl/ Adding structures of 2108703, 2108704, 2108705, 2108706, 2108707, 2108708, 2108709, 2108710, 2108711, 2108712, 2108713, 2108714, 2108715, 2108716, 2108717, 2108718, 2108719, 2108720 via cif-deposit CGI script.	2108720.cif