Information card for entry 1550741

Structure parameters

• Formula: C87 H139 Li O3 Si6
• Calculated formula: C87 H139 Li O3 Si6
• SMILES: [Si]123[Si]([Si]41[Si]2([Si]([Si]34c1c(cc(cc1C(C)C)C(C)C)C(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Site-Selective Functionalization of Si6R6 Siliconoids
• Authors of publication: Heider, Yannic; Poitiers, Nadine Elisabeth; Willmes, Philipp; Leszczynska, Kinga; Huch, Volker; Scheschkewitz, David
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.2918 ± 0.0016 Å
• b: 16.4145 ± 0.0018 Å
• c: 21.516 ± 0.003 Å
• α: 109.652 ± 0.005°
• β: 104.243 ± 0.004°
• γ: 99.97 ± 0.004°
• Cell volume: 4422.7 ± 1 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 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: 0.0952
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No