Information card for entry 4501389

Structure parameters

• Formula: C7 H8 N2 O
• Calculated formula: C7 H8 N2 O
• SMILES: N(c1cnccc1)C(=O)C
• 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: 15.07 ± 0.009 Å
• b: 7.742 ± 0.004 Å
• c: 12.065 ± 0.007 Å
• α: 90°
• β: 91.804 ± 0.018°
• γ: 90°
• Cell volume: 1406.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No