Information card for entry 4301068

Structure parameters

• Chemical name: (K-18C6)2Si9*py
• Formula: C29 H53 K2 N O12 Si9
• Calculated formula: C29 H53 K2 N O12 Si9
• SMILES: c1ccccn1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Si]123[Si]45[Si]67[Si]84[Si]41[Si]18[Si]34[Si]71[Si]256
• Title of publication: Ligand-Free Deltahedral Clusters of Silicon in Solution: Synthesis, Structure, and Electrochemistry of Si~9~^2-^
• Authors of publication: Goicoechea, Jose M.; Sevov, Slavi C.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2654 - 2658
• a: 18.3204 ± 0.0016 Å
• b: 14.0127 ± 0.0012 Å
• c: 18.1038 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4647.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No