Information card for entry 4107580

Structure parameters

• Formula: C45 H36 N3 O3 Si
• Calculated formula: C45 H36 N3 O3 Si
• SMILES: [Si]123(Oc4ccc5cccc6ccc(c4c56)=[N]1CC)(Oc1c4c(ccc5cccc(cc1)c45)=[N]2CC)Oc1ccc2cccc4ccc(c1c24)=[N]3CC
• Title of publication: Trisphenalenyl-Based Neutral Radical Molecular Conductor
• Authors of publication: Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Robert C. Haddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3942 - 3951
• a: 11.3316 ± 0.001 Å
• b: 14.4199 ± 0.0013 Å
• c: 21.2689 ± 0.0019 Å
• α: 90°
• β: 101.789 ± 0.001°
• γ: 90°
• Cell volume: 3402 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No