Information card for entry 4114839

Structure parameters

• Formula: C12 H10 N2 O
• Calculated formula: C12 H10 N2 O
• SMILES: c1cc(ccn1)NC(=O)c1ccccc1
• Title of publication: Engineering the Structure and Magnetic Properties of Crystalline Solids via the Metal-Directed Self-Assembly of a Versatile Molecular Building Unit
• Authors of publication: Juan C. Noveron; Myoung Soo Lah; Rico E. Del Sesto; Atta M. Arif; Joel S. Miller; Peter J. Stang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6613 - 6625
• a: 5.683 ± 0.0002 Å
• b: 11.138 ± 0.0003 Å
• c: 15.2124 ± 0.0006 Å
• α: 90°
• β: 95.0784 ± 0.0013°
• γ: 90°
• Cell volume: 959.12 ± 0.06 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0583
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No