Information card for entry 7211572

Structure parameters

• Common name: Hexa-O-toluoyl-myo-inositol
• Chemical name: Hexa-<i>O</i>-toluoyl-<i>myo</i>-inositol
• Formula: C54 H48 O12
• Calculated formula: C54 H48 O12
• SMILES: O(C1C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C1OC(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: Crystal-to-crystal thermal phase transition amongst dimorphs of hexa-O-p-toluoyl-myo-inositol conserving two-dimensional isostructurality
• Authors of publication: Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 478
• a: 12.13 ± 0.005 Å
• b: 30.223 ± 0.011 Å
• c: 14.383 ± 0.005 Å
• α: 90°
• β: 110.068 ± 0.007°
• γ: 90°
• Cell volume: 4953 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1838
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No