Information card for entry 4079843

Structure parameters

• Formula: C37 H47 B Mg O3 P2 S
• Calculated formula: C37 H47 B Mg O3 P2 S
• SMILES: [Mg]1(C([P]([BH3])(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)S1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 11.0341 ± 0.0003 Å
• b: 10.756 ± 0.0003 Å
• c: 14.995 ± 0.0004 Å
• α: 90°
• β: 99.226 ± 0.002°
• γ: 90°
• Cell volume: 1756.63 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No