Information card for entry 4078271

Structure parameters

• Formula: C98 H102 In4 O12
• Calculated formula: C98 H100 In4 O12
• SMILES: C12=[O][In]3(O[In](O3)(OC3=[O][In]4(O[In](O4)(O2)([OH2])c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(O3)c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)([OH2])c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(O1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 14.5646 ± 0.0008 Å
• b: 20.2322 ± 0.0009 Å
• c: 18.8482 ± 0.0012 Å
• α: 90°
• β: 109.676 ± 0.005°
• γ: 90°
• Cell volume: 5229.8 ± 0.5 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: 0.0667
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No