Information card for entry 4501390

Structure parameters

• Formula: C8 H10 N2 O
• Calculated formula: C8 H10 N2 O
• SMILES: O=C(Nc1cnccc1)CC
• Title of publication: Crystal Engineering Studies with Monocarboxamidoalkanes Having C- or N-Terminal Pyridine and Their Coordination Complexes
• Authors of publication: Mukherjee, Gargi; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5649
• a: 13.6085 ± 0.0015 Å
• b: 8.1708 ± 0.0009 Å
• c: 15.5985 ± 0.0017 Å
• α: 90°
• β: 110.465 ± 0.004°
• γ: 90°
• Cell volume: 1625 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No