Information card for entry 1564703

Structure parameters

• Chemical name: InOC-5
• Formula: C56 H88 Cl6 F4 In12 N8 O26
• Calculated formula: C56 H88 Cl6 F4 In12 N8 O26
• SMILES: c1(ccc(cc1)F)[O]1[In]2345O[In]6789[O](c%10ccc(cc%10)F)[In]%10%11%12([O]%13CC[NH]%14CC[O]2[In]2%15%16%13%14[O]%13%10CC[NH]%16CC[O]2[In]2%10%14([O]3%15[In]3%15%13([O]2c2ccc(cc2)F)O[In]2%13%16%17[O](c%18ccc(cc%18)F)[In]%18%19([O]%20CC[NH]%21CC[O]3[In]3%22%20%21([O]7%18CC[NH]%22CC[O]%113)[O]9%12%15)([O]3CC[NH]7CC[O]9%13[In]%11%1237([O]6CC[NH]%12CC[O]%11[In]319([O]1CC[NH]6CC[O]4%14[In]4716([O]2CC[NH]7CC[O]%104)[O]5%173)Cl)[O]8%16%19)Cl)Cl)Cl.[Cl-].[Cl-]
• Title of publication: Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications
• Authors of publication: Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.9744 ± 0.0002 Å
• b: 15.9744 ± 0.0002 Å
• c: 19.4804 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4971.04 ± 0.16 ų
• Cell temperature: 100.03 ± 0.19 K
• Ambient diffraction temperature: 100.03 ± 0.19 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No