Information card for entry 2108720

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 ų
• 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 Fobs: No