Information card for entry 1550743

Structure parameters

• Formula: C84 H138 Si7
• Calculated formula: C84 H138 Si7
• 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)([Si](C)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.CCCCCC
• 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: 21.007 ± 0.0007 Å
• b: 20.4182 ± 0.0007 Å
• c: 19.9183 ± 0.0007 Å
• α: 90°
• β: 95.4324 ± 0.0013°
• γ: 90°
• Cell volume: 8505.1 ± 0.5 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No