Information card for entry 1508427

Structure parameters

• Formula: C7 H15 N7
• Calculated formula: C7 H15 N7
• SMILES: [n-]1c(nnn1)N.[NH+]12CCN(CC2)CC1
• Title of publication: 1,4-Diazabicyclo[2.2.2]octane (DABCO) 5-aminotetrazolates
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Hummel, Michael; Schottenberger, Herwig
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 96 - 104
• a: 5.9696 ± 0.0001 Å
• b: 16.7493 ± 0.0004 Å
• c: 19.0799 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1907.73 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No