Information card for entry 4078011

Structure parameters

• Formula: C60 H56 B2 Ca N12
• Calculated formula: C60 H56 B2 Ca N12
• SMILES: [BH](n1[n]2c(cc1C)c1ccccc1)(n1[n]3c(cc1C)c1ccccc1)n1[n]([Ca]2345[n]2n([BH](n3c(cc(c6ccccc6)[n]34)C)n3[n]5c(cc3C)c3ccccc3)c(cc2c2ccccc2)C)c(cc1C)c1ccccc1
• Title of publication: Tris(pyrazolyl)borate Complexes of the Alkaline-Earth Metals: Alkylaluminate Precursors and Schlenk-Type Rearrangements
• Authors of publication: Michel, Olaf; Dietrich, H. Martin; Litlabø, Rannveig; Törnroos, Karl W.; Maichle-Mössmer, Cäcilia; Anwander, Reiner
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3119
• a: 18.6952 ± 0.001 Å
• b: 13.6002 ± 0.0007 Å
• c: 20.7781 ± 0.0011 Å
• α: 90°
• β: 97.601 ± 0.001°
• γ: 90°
• Cell volume: 5236.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No