Information card for entry 2001226

Structure parameters

• Formula: C11 H8 O2
• Calculated formula: C11 H9 O2
• SMILES: O=C(O)c1cc2ccccc2cc1
• Title of publication: Redetermination of the structures of 1-naphthoic acid and 2-naphthoic acid
• Authors of publication: Fitzgerald, L. J.; Gerkin, R. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1952 - 1958
• a: 5.619 ± 0.002 Å
• b: 4.957 ± 0.003 Å
• c: 30.419 ± 0.003 Å
• α: 90°
• β: 92.38 ± 0.03°
• γ: 90°
• Cell volume: 846.5 ± 0.6 ų
• Cell temperature: 296 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 significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for significantly intense reflections: 1.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No