Information card for entry 4076613

Structure parameters

• Formula: C102 H110 In4 O12
• Calculated formula: C102 H108 In4 O12
• SMILES: C1C[O]2[In]3(O[In]42([O]=C([O]4)O[In]24([O](CCO4)[In]4([O]=C(O4)O3)(O2)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(c2c(cccc2c2c(cc(C)cc2C)C)c2c(cc(C)cc2C)C)O1
• Title of publication: Concomitant Reactivity of them-Terphenylindium Dihydroxide [2,6-Mes2C6H3In(OH)2]4toward Carbon Dioxide and Ethylene Glycol
• Authors of publication: Ahmad, S. Usman; Beckmann, Jens; Duthie, Andrew
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3802
• a: 13.372 ± 0.008 Å
• b: 19.775 ± 0.015 Å
• c: 17.78 ± 0.012 Å
• α: 90°
• β: 102.4 ± 0.05°
• γ: 90°
• Cell volume: 4592 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1593
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4078273
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No