Information card for entry 2204844

Structure parameters

• Chemical name: 2,2'-Dipropylmalonic acid
• Formula: C9 H16 O4
• Calculated formula: C9 H16 O4
• SMILES: OC(=O)C(C(=O)O)(CCC)CCC
• Title of publication: 2,2'-Dipropylmalonic acid: intermolecular association <i>via</i> strong O—H···O hydrogen bonds
• Authors of publication: Mondal, S.; Narasegowda, R. S.; Nagaraj, B.; Yathirajan, H. S.; Narasimhamurthy, T.; Rathore, Ravindranath S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o151 - o153
• a: 7.683 ± 0.001 Å
• b: 8.549 ± 0.001 Å
• c: 9.382 ± 0.001 Å
• α: 76.249 ± 0.002°
• β: 70.14 ± 0.002°
• γ: 72.355 ± 0.002°
• Cell volume: 546.04 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes