Information card for entry 4133804

Structure parameters

• Formula: C84 H72 B12 I12 O12
• Calculated formula: C84 H72 B12 I12 O12
• SMILES: [B]1234([B]567([B]89%10([B]%11%125([B]516([B]16%11(OCc%11ccc(I)cc%11)[B]%118%12([B]8%121([B]256([B]138([B]9%11%12([B]47%101OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(cc1)I)OCc1ccc(cc1)I)OCc1ccc(I)cc1)OCc1ccc(cc1)I)OCc1ccc(I)cc1)OCc1ccc(cc1)I
• Title of publication: An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials.
• Authors of publication: Stauber, Julia M.; Qian, Elaine Anne; Han, Yanxiao; Rheingold, Arnold L.; Král, Petr; Fujita, Daishi; Spokoyny, Alexander M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 10.6995 ± 0.001 Å
• b: 15.7093 ± 0.0014 Å
• c: 16.1872 ± 0.0014 Å
• α: 113.864 ± 0.003°
• β: 90.52 ± 0.003°
• γ: 109.249 ± 0.003°
• Cell volume: 2316.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No