Information card for entry 4505239

Structure parameters

• Chemical name: myo-inositol 1,3,5-orthobenzoate
• Formula: C13 H14 O6
• Calculated formula: C13 H14 O6
• Title of publication: Identical Molecular Strings Woven Differently by Intermolecular Interactions in Dimorphs ofmyo-Inositol 1,3,5-Orthobenzoate
• Authors of publication: Bhosekar, Gaurav; Murali, Chebrolu; Gonnade, Rajesh G.; Shashidhar, Mysore S.; Bhadbhade, Mohan M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1977
• a: 6.2323 ± 0.0009 Å
• b: 33.014 ± 0.005 Å
• c: 6.4077 ± 0.0009 Å
• α: 90°
• β: 115.897 ± 0.002°
• γ: 90°
• Cell volume: 1186 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No