Information card for entry 4085571

Structure parameters

• Formula: C36 H76 B2 Ca2 O2 P2 Si4
• Calculated formula: C36 H76 B2 Ca2 O2 P2 Si4
• SMILES: [Ca]12345([H][BH]([P]6(c7ccccc7)[CH]2([Si]([CH3]3)(C)C)[Ca]237([H][BH]([P]([CH]4[Si](C)(C)C)(c4ccccc4)[CH]53[Si]([CH3]7)(C)C)[H]2)([O](CC)CC)[CH]6[Si](C)(C)C)[H]1)[O](CC)CC
• Title of publication: Structural Diversity in Alkaline Earth Metal Complexes of a Phosphine-Borane-Stabilized 1,3-Dicarbanion
• Authors of publication: Izod, Keith; Wills, Corinne; El-Hamruni, Salima; Harrington, Ross W.; Waddell, Paul G.; Probert, Michael R.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2406
• a: 10.4741 ± 0.0005 Å
• b: 13.8506 ± 0.0005 Å
• c: 16.9368 ± 0.0007 Å
• α: 90°
• β: 101.401 ± 0.005°
• γ: 90°
• Cell volume: 2408.58 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0865
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No