Information card for entry 4134135

Structure parameters

• Formula: C4 H12 Cl N6 Na O6
• Calculated formula: C4 H12 Cl N6 Na O6
• SMILES: Clc1c(N)c2n([O-])nnc2nn1.[Na+].O.O.O.O.O
• Title of publication: Nitrogen-Rich Tetrazolo[1,5-b]pyridazine: Promising Building Block for Advanced Energetic Materials.
• Authors of publication: Huang, Wei; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.621 ± 0.002 Å
• b: 24.19 ± 0.007 Å
• c: 7.616 ± 0.002 Å
• α: 90°
• β: 101.177 ± 0.01°
• γ: 90°
• Cell volume: 1196.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No