Information card for entry 7114843

Structure parameters

• Common name: myo-inositol
• Chemical name: 1,2,3,4,5-penta-o-benzoyl-6-o-tosyl myo-inositol-dibromomethane
• Formula: C48.5 H39 Br O13 S
• Calculated formula: C48.5 H39 Br O13 S
• Title of publication: A highly selective host‒guest system formed and stabilized due to concerted halogen‥oxygen and C-H‥O non-bonded interactions: X-ray structures of racemic 1,2,3,4,5-penta-O-benzoyl-6-O-tosyl myo-inositol‒dihalomethane (CH2X2, X = Cl and Br) inclusion complexes
• Authors of publication: Sureshan, Kana M.; Shashidhar, Mysore S.; Gonnade, Rajesh G.; Puranik, Vedavati G.; Bhadbhade, Mohan M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 881
• a: 26.9267 ± 0.0017 Å
• b: 11.716 ± 0.0008 Å
• c: 30.874 ± 0.002 Å
• α: 90°
• β: 105.998 ± 0.001°
• γ: 90°
• Cell volume: 9362.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No