Information card for entry 4511320

Structure parameters

• Formula: C16 H15 N3 O8
• Calculated formula: C16 H15 N3 O8
• Title of publication: Designing Hydrogen Bonds with Temperature-Dependent Proton Disorder: The Effect of Crystal Environment
• Authors of publication: Parkin, Andrew; Seaton, Colin C.; Blagden, Nicholas; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 531
• a: 14.46 ± 0.005 Å
• b: 6.9 ± 0.002 Å
• c: 16.821 ± 0.005 Å
• α: 90°
• β: 99.628 ± 0.013°
• γ: 90°
• Cell volume: 1654.7 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0719
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No