Information card for entry 4505312

Structure parameters

• Formula: C10 H16 N2 O2
• Calculated formula: C10 H17 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: 5.6414 ± 0.0004 Å
• b: 10.0737 ± 0.0007 Å
• c: 8.6069 ± 0.0006 Å
• α: 90°
• β: 96.624 ± 0.004°
• γ: 90°
• Cell volume: 485.86 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No