Information card for entry 1508429

Structure parameters

• Formula: C7 H17 N7 O
• Calculated formula: C7 H17 N7 O
• SMILES: [n-]1c(N)nnn1.O.N12CC[NH+](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: 8.8064 ± 0.0003 Å
• b: 11.1285 ± 0.0003 Å
• c: 10.5456 ± 0.0003 Å
• α: 90°
• β: 102.894 ± 0.003°
• γ: 90°
• Cell volume: 1007.43 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No