Information card for entry 2006546

Structure parameters

• Formula: C13 H16 N4 O6
• Calculated formula: C13 H16 N4 O6
• SMILES: N1(C(=O)N(C2N(C(=O)C)C(=O)N(C1C2)C(=O)C)C(=O)C)C(=O)C
• Title of publication: 2,4,6,8-Tetraazabicyclo[3.3.1]nonane-3,7-dione and 2,4,6,8-Tetraacetyl-2,4,6,8-tetraazabicyclo[3.3.1]nonane-3,7-dione
• Authors of publication: Piacenza, Guy; Beguet, Christelle; Wimmer, Eric; Gallo, Roger; Giorgi, Michel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1459 - 1462
• a: 8.979 ± 0.002 Å
• b: 16.265 ± 0.006 Å
• c: 10.342 ± 0.001 Å
• α: 90 ± 0.02°
• β: 99.63 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1489.1 ± 0.7 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.071
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 2.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes