Information card for entry 7202701

Structure parameters

• Formula: C7 H8 O3
• Calculated formula: C7 H8 O3
• SMILES: c1(cc(ccc1O)O)OC
• Title of publication: Self-organization of the 2-methoxyquinhydrone charge transfer complex in polar planes
• Authors of publication: Marcel Bouvet; Bernard Malézieux; Patrick Herson; Françoise Villain
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 270
• a: 4.9678 ± 0.0007 Å
• b: 10.533 ± 0.004 Å
• c: 13.094 ± 0.002 Å
• α: 90°
• β: 91.194 ± 0.013°
• γ: 90°
• Cell volume: 685 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0549
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No