Information card for entry 4303064

Structure parameters

• Chemical name: 1,3-diazido-2-(azidomethyl)propan-2-aminium dicyanoimide
• Formula: C6 H9 N13
• Calculated formula: C6 H9 N13
• SMILES: C([NH3+])(CN=N#N)(CN=N#N)CN=N#N.[N-](C#N)C#N
• Title of publication: 1,3-Diazido-2-(azidomethyl)-2-propylammonium Salts
• Authors of publication: Young-Hyuk Joo; Jean'ne M. Shreeve
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8431 - 8438
• a: 11.4871 ± 0.0005 Å
• b: 8.5229 ± 0.0003 Å
• c: 12.8121 ± 0.0005 Å
• α: 90°
• β: 95.395 ± 0.001°
• γ: 90°
• Cell volume: 1248.79 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No