Information card for entry 4130606

Structure parameters

• Formula: C11 H15 N O
• Calculated formula: C11 H15 N O
• SMILES: O=C(N)c1ccc(cc1)C(C)(C)C
• Title of publication: Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
• Authors of publication: Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13561 - 13567
• a: 12.9943 ± 0.0014 Å
• b: 9.4749 ± 0.0014 Å
• c: 8.0539 ± 0.001 Å
• α: 90°
• β: 93.777 ± 0.01°
• γ: 90°
• Cell volume: 989.4 ± 0.2 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 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: 0.1284
• Residual factor for significantly intense reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.3206
• Weighted residual factors for all reflections included in the refinement: 0.3249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No