Information card for entry 2007404

Structure parameters

• Common name: 1,2-dihydrophenanthrene-4-carboxylic acid
• Formula: C15 H12 O2
• Calculated formula: C15 H12 O2
• SMILES: OC(=O)C1=CCCc2c1c1ccccc1cc2
• Title of publication: Phenanthrene-4-carboxylic Acid and 1,2-Dihydrophenanthrene-4-carboxylic Acid
• Authors of publication: Fitzgerald, Lawrence J.; Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 966 - 969
• a: 16.065 ± 0.003 Å
• b: 16.534 ± 0.002 Å
• c: 8.632 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2292.8 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections: 1.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No