Information card for entry 1565883

Structure parameters

• Chemical name: 6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine
• Formula: C4 H2 Cl N5
• Calculated formula: C4 H2 Cl N5
• SMILES: Clc1nn2nnnc2cc1
• Title of publication: Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure
• Authors of publication: Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 49 - 54
• a: 6.9235 ± 0.0013 Å
• b: 8.7578 ± 0.0005 Å
• c: 10.0265 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 607.95 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Ambient diffracton pressure: 300000 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No