Information card for entry 7105997

Structure parameters

• Chemical name: [Ca(BH4)(THF)5][BPh4]
• Formula: C44 H64 B2 Ca O5
• Calculated formula: C44 H64 B2 Ca O5
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[H][BH]([H]1)[H]2.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic and charge-neutral calcium tetrahydroborate complexes and their use in the controlled ring-opening polymerisation of rac-lactide
• Authors of publication: Michael G. Cushion; Philip Mountford
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2276
• a: 9.608 ± 0.0002 Å
• b: 14.8383 ± 0.0003 Å
• c: 15.2496 ± 0.0003 Å
• α: 94.1835 ± 0.001°
• β: 103.425 ± 0.0009°
• γ: 92.087 ± 0.001°
• Cell volume: 2105.85 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No