Information card for entry 4505240

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: 17.08 ± 0.004 Å
• b: 6.3196 ± 0.0014 Å
• c: 11.361 ± 0.003 Å
• α: 90°
• β: 108.087 ± 0.004°
• γ: 90°
• Cell volume: 1165.7 ± 0.5 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: 0.04
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No