Information card for entry 2212628

Structure parameters

• Chemical name: 3-methylenecyclohexane-1,1-dicarboxylic acid
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O=C(O)C1(CC(=C)CCC1)C(=O)O
• Title of publication: Hydrogen bonding in 3-methylenecyclohexane-1,1-dicarboxylic acid
• Authors of publication: Foces-Foces, C.; Rodríguez, M. L.; Pérez-Hernández, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1308 - o1310
• a: 6.6486 ± 0.0006 Å
• b: 7.1156 ± 0.0006 Å
• c: 10.9252 ± 0.0011 Å
• α: 75.88 ± 0.003°
• β: 86.265 ± 0.003°
• γ: 70.31 ± 0.004°
• Cell volume: 471.85 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes