Information card for entry 7056360

Structure parameters

• Formula: C23 H16 N2 O2
• Calculated formula: C23 H16 N2 O2
• SMILES: O=C1N(c2ccncc2)C(=O)[C@@H]2C3c4c(C(c5c3cccc5)[C@H]12)cccc4
• Title of publication: Solvent-mediated single-crystal-to-single-crystal transformation from dimeric to tetrameric copper(I) complex based on a substituted pyridine derived from the Diels-Alder adduct
• Authors of publication: razali, mohd rizal; Zhan, Shun-Ze; Tai Wei, Chan
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 17.5818 ± 0.0006 Å
• b: 12.0417 ± 0.0004 Å
• c: 8.0384 ± 0.0003 Å
• α: 90°
• β: 99.013 ± 0.001°
• γ: 90°
• Cell volume: 1680.83 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No