Information card for entry 1564702

Structure parameters

• Chemical name: InOC-1
• Formula: C36 H84 Cl6 In12 N8 O26
• Calculated formula: C36 H84 Cl6 In12 N8 O26
• SMILES: C1[NH]2CC[O]34[In]567([O]8CC[NH]9CC[O]%10%11[In]%12%13%14([O]5C)[O]56[In]6%1589%11[NH]8CC[O]%15[In]9%1135[O][In]35%15%16[O](C)[In]%17%10([O]%10CC[NH]%18[In]%19%20%21%10([NH](CC[O]%13%19)CC[O]%20[In]%10%13([O]%15%21CC%18)([O]%15CC[NH]%18CC[O]%19%20[In]%21%22(O%12)([O]%10C)[O]%16%13[In]%10%12%15%18%20[O]5CC[NH]%10CC[O]%12[In]5%19([O](C1)[In]1%1024([NH](CC[O]%211)CC[O]7%10)[O]%11%225)([O]9C)Cl)Cl)[O]%143%17)(Cl)[O]6CC8)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: 16.0512 ± 0.0001 Å
• b: 11.4206 ± 0.0001 Å
• c: 20.2117 ± 0.0001 Å
• α: 90°
• β: 90.194 ± 0.001°
• γ: 90°
• Cell volume: 3705.07 ± 0.04 ų
• Cell temperature: 297.99 ± 0.16 K
• Ambient diffraction temperature: 297.99 ± 0.16 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No