Information card for entry 2004269

Structure parameters

• Chemical name: cis-1,5-diamino-2,4,6,8-tetraazabicyclo[3.3.0]octan3,7-dione
• Formula: C4 H8 N6 O2
• Calculated formula: C4 H8 N6 O2
• SMILES: [C@]12([C@](NC(=O)N1)(N)NC(=O)N2)N
• Title of publication: <i>cis</i>-1,5-Diamino-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione
• Authors of publication: Modric, N.; Poje, M.; Vickovic, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2594 - 2595
• a: 10.64 ± 0.003 Å
• b: 10.618 ± 0.004 Å
• c: 5.976 ± 0.002 Å
• α: 90°
• β: 102.86 ± 0.02°
• γ: 90°
• Cell volume: 658.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.042
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.1207
• Goodness-of-fit parameter for all reflections: 1.289
• Goodness-of-fit parameter for significantly intense reflections: 1.291
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No