Information card for entry 4338626

Structure parameters

• Formula: C42 H68 B2 Ca N12
• Calculated formula: C42 H68 B2 Ca N12
• Title of publication: Volatility, High Thermal Stability, and Low Melting Points in Heavier Alkaline Earth Metal Complexes Containing Tris(pyrazolyl)borate Ligands
• Authors of publication: Saly, Mark J.; Heeg, Mary Jane; Winter, Charles H.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5303 - 5312
• a: 11.0949 ± 0.0004 Å
• b: 12.5709 ± 0.0004 Å
• c: 16.6206 ± 0.0006 Å
• α: 90°
• β: 106.084 ± 0.002°
• γ: 90°
• Cell volume: 2227.38 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1166
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No