Information card for entry 2108704

Structure parameters

• Chemical name: 6-azido-1,2,4-triazolo[4,3-b]pyridazine
• Formula: C5 H3 N7
• Calculated formula: C5 H3 N7
• SMILES: n12nc(ccc1nnc2)N=N#N
• 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: 8.089 ± 0.007 Å
• b: 18.4614 ± 0.0016 Å
• c: 9.074 ± 0.009 Å
• α: 90°
• β: 96.08 ± 0.11°
• γ: 90°
• Cell volume: 1347.4 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 150000 kPa
• Ambient diffracton pressure: 150000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes