Information card for entry 4507939

Structure parameters

• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• Title of publication: Mechanochemical Conversions Between Crystalline Polymorphs of a Complex Organic Solid
• Authors of publication: Altheimer, Benjamin D.; Pagola, Silvina; Zeller, Matthias; Mehta, Manish A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3447
• a: 5.0837 ± 0.0007 Å
• b: 8.2864 ± 0.0012 Å
• c: 25.802 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1086.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No