Information card for entry 4117915

Structure parameters

• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: C(=O)(C#CC12CCC(CC1)(CC2)C#CC(=O)O)O
• Title of publication: Design and Evaluation of a Crystalline Hybrid of Molecular Conductors and Molecular Rotors
• Authors of publication: Cyprien Lemouchi; Cécile Mézière; Leokadiya Zorina; Sergey Simonov; Antonio Rodríguez-Fortea; Enric Canadell; Pawel Wzietek; Pascale Auban-Senzier; Claude Pasquier; Thierry Giamarchi; Miguel A. Garcia-Garibay; Patrick Batail
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7880 - 7891
• a: 6.8168 ± 0.0013 Å
• b: 16.553 ± 0.004 Å
• c: 23.215 ± 0.004 Å
• α: 90°
• β: 101.414 ± 0.017°
• γ: 90°
• Cell volume: 2567.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2236
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2097
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No