Information card for entry 7101429

Structure parameters

• Formula: C63 H64 B N6 O3 Re S3
• Calculated formula: C63 H64 B N6 O3 Re S3
• SMILES: [Re]12(Sc3[n]([BH]([n]4c(S1)n(cc4)c1c(cc(cc1C)C)C)[n]1c(S2)n(cc1)c1c(cc(cc1C)C)C)ccn3c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Tris(2-seleno-1-mesitylimidazolyl)hydroborato Complexes: A New Type of Strongly Electron Donating Tripodal Selenium Ligand
• Authors of publication: G. Parkin; Victoria K. Landry; Luciano Marchio; Jonathan G. Melnick; Mao Minoura; Keliang Pang
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 38
• a: 10.1948 ± 0.0009 Å
• b: 21.59 ± 0.002 Å
• c: 27.969 ± 0.002 Å
• α: 90°
• β: 96.845 ± 0.002°
• γ: 90°
• Cell volume: 6112.2 ± 0.9 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• 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: 0.2523
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No