Information card for entry 4079844

Structure parameters

• Formula: C81.5 H85 B3 Li4 O4 P6 Si
• Calculated formula: C78 H81 B3 Li4 O4 P6 Si
• SMILES: P1(=[O]23[Li]4[O]56=P(C=[P](c7ccccc7)(c7ccccc7)[BH]7[H][Li]895([O]54=P(C=[P](c4ccccc4)(c4ccccc4)[BH]4[H][Li]25([O]8([Si](C)(C)C)[Li]2369[H][BH]([P](=C1)(c1ccccc1)c1ccccc1)[H]2)[H]4)(c1ccccc1)c1ccccc1)[H]7)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Phosphorus(V)-Stabilized Geminal Dianions. The Cases of Mixed P═X/P→BH3(X = S, O) and P═S/SiMe3Derivatives
• Authors of publication: Heuclin, Hadrien; Fustier-Boutignon, Marie; Ho, Samuel Ying-Fu; Goff, Xavier-Frédéric Le; Carenco, Sophie; So, Cheuk-Wai; Mézailles, Nicolas
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 498
• a: 12.909 ± 0.001 Å
• b: 23.904 ± 0.001 Å
• c: 26.912 ± 0.001 Å
• α: 105.11 ± 0.001°
• β: 99.058 ± 0.001°
• γ: 92.24 ± 0.001°
• Cell volume: 7889.3 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No