Information card for entry 4077558

Structure parameters

• Formula: C38 H60 B11 Cl4 N3 Pt Sn
• Calculated formula: C38 H60 B11 Cl4 N3 Pt Sn
• SMILES: [Pt]1([Sn]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(c1ccccc1)(Cc1ccccc1)C#[N]C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Zwitterionic Transition-Metal Complex: Platinum−closo-Borate Coordination Synthesis, Structure, and DFT Calculations
• Authors of publication: Marx, Thiemo; Wesemann, Lars; Dehnen, Stefanie
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4653
• a: 11.2828 ± 0.0016 Å
• b: 25.283 ± 0.003 Å
• c: 17.109 ± 0.003 Å
• α: 90°
• β: 93.175 ± 0.019°
• γ: 90°
• Cell volume: 4873.1 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No