Information card for entry 4511325

Structure parameters

• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• 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: 6.605 ± 0.004 Å
• b: 7.872 ± 0.005 Å
• c: 8.47 ± 0.007 Å
• α: 87.15 ± 0.03°
• β: 84.31 ± 0.03°
• γ: 67.09 ± 0.02°
• Cell volume: 403.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No