Information card for entry 4505316

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H15 N2 O2
• Title of publication: A Systematic Study of the Relationship between Molecular and Crystal Structure among 3,5-Diazabicyclo[2.2.2]octane-2,6-diones
• Authors of publication: Brewer, Jason T.; Parkin, Sean; Grossman, Robert B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 591
• a: 15.446 ± 0.0006 Å
• b: 9.998 ± 0.0008 Å
• c: 6.877 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1062 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No