Information card for entry 7230660

Structure parameters

• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• Title of publication: Controllability of coercive stress in organoferroelasticity by the incorporation of a bulky flipping moiety in molecular crystals
• Authors of publication: Mir, Sajjad Husain; Takasaki, Yuichi; Engel, Emile R.; Takamizawa, Satoshi
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 27
• Pages of publication: 3807
• a: 5.6272 ± 0.0017 Å
• b: 8.095 ± 0.003 Å
• c: 9.638 ± 0.003 Å
• α: 90°
• β: 106.656 ± 0.004°
• γ: 90°
• Cell volume: 420.6 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No