Information card for entry 4079841

Structure parameters

• Formula: C33 H43 B Li2 O4 P2 S
• Calculated formula: C33 H43 B Li2 O4 P2 S
• SMILES: [Li]12([O](CC[O]1C)C)SP(c1ccccc1)(c1ccccc1)=[C]2([Li]1([O](CC[O]1C)C))[P](c6ccccc6)(c6ccccc6)[BH3]
• 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: 18.637 ± 0.001 Å
• b: 10.657 ± 0.001 Å
• c: 34.465 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6845.2 ± 0.8 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No