Information card for entry 1508428

Structure parameters

• Formula: C20 H58 N16 O8
• Calculated formula: C20 H58 N16 O8
• SMILES: N12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.[n-]1nnnc1N.[n-]1nnnc1N.O.O.O.O.O.O.O.O
• 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: 12.6856 ± 0.0003 Å
• b: 8.82 ± 0.0002 Å
• c: 31.3885 ± 0.0008 Å
• α: 90°
• β: 99.39 ± 0.002°
• γ: 90°
• Cell volume: 3464.91 ± 0.15 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No