Information card for entry 7230661

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: 5.6186 ± 0.0011 Å
• b: 8.0802 ± 0.0016 Å
• c: 9.6186 ± 0.0018 Å
• α: 90°
• β: 106.636 ± 0.002°
• γ: 90°
• Cell volume: 418.4 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1098
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No