Information card for entry 2208870

Structure parameters

• Chemical name: 2-(Cyclohexa-1,4-dienyl)acetic acid
• Formula: C8 H10 O2
• Calculated formula: C8 H10 O2
• SMILES: C1(=CCC=CC1)CC(=O)O
• Title of publication: 2-(Cyclohexa-1,4-dienyl)acetic acid
• Authors of publication: Therrien, Bruno; Süss-Fink, Georg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1877 - o1878
• a: 10.7111 ± 0.0012 Å
• b: 4.415 ± 0.0006 Å
• c: 14.9541 ± 0.0018 Å
• α: 90°
• β: 95.053 ± 0.014°
• γ: 90°
• Cell volume: 704.42 ± 0.15 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes