Information card for entry 4115573

Structure parameters

• Chemical name: TpOs[NH-p-C6H4N(c-C4H8)]Cl2
• Formula: C21 H26 B Cl2 N9 Os
• Calculated formula: C21 H26 B Cl2 N9 Os
• SMILES: c1ccn2[n]1[Os]1([n]3cccn3[BH]2n2ccc[n]12)(Nc1ccc(cc1)N1CCCC1)(Cl)Cl.CC#N
• Title of publication: Activation of an Anilido Ligand for Nucleophilic Aromatic Substitution by an Oxidizing Os(IV) Center
• Authors of publication: Jake D. Soper; Werner Kaminsky; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 5594 - 5595
• a: 8.603 ± 0.0003 Å
• b: 27.533 ± 0.0011 Å
• c: 10.456 ± 0.0003 Å
• α: 90°
• β: 97.632 ± 0.002°
• γ: 90°
• Cell volume: 2454.74 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No