Information card for entry 4133737

Structure parameters

• Formula: C66 H106 B N Si5
• Calculated formula: C66 H106 B N Si5
• SMILES: [Si]123[Si]4([Si]1([Si]([Si]24c1c(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)B3N(C(C)C)C(C)C
• Title of publication: Boron and phosphorus containing heterosiliconoids: stable p- and n-doped unsaturated silicon clusters.
• Authors of publication: Heider, Yannic; Willmes, Philipp; Huch, Volker; Zimmer, Michael; Scheschkewitz, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 13.5006 ± 0.0006 Å
• b: 13.5798 ± 0.0006 Å
• c: 18.9871 ± 0.0008 Å
• α: 98.387 ± 0.002°
• β: 92.938 ± 0.002°
• γ: 106.305 ± 0.002°
• Cell volume: 3289.7 ± 0.3 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No