Information card for entry 4130845

Structure parameters

• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: C(=O)(c1ccc(C(=O)O)cc1)O
• Title of publication: Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals.
• Authors of publication: Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13298 - 13306
• a: 5.0384 ± 0.0005 Å
• b: 5.3623 ± 0.0005 Å
• c: 7.006 ± 0.0007 Å
• α: 71.993 ± 0.001°
• β: 76.093 ± 0.001°
• γ: 87.198 ± 0.001°
• Cell volume: 174.67 ± 0.03 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No