Information card for entry 4325978

Structure parameters

• Formula: C17 H30 B2 Ca N6 O2
• Calculated formula: C17 H30 B2 Ca N6 O2
• SMILES: [Ca]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([O]1CCCC1)([O]1CCCC1)[H][BH3]
• Title of publication: Efficient Hydride and Pyrazolyl Redistribution upon Thermolysis of a Calcium Complex Containing Dihydrobis(pyrazolyl)borate Ligands
• Authors of publication: Mark J. Saly; Jing Li; Mary Jane Heeg; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7385 - 7387
• a: 9.429 ± 0.0004 Å
• b: 14.4707 ± 0.0006 Å
• c: 16.7495 ± 0.0007 Å
• α: 90°
• β: 104.523 ± 0.001°
• γ: 90°
• Cell volume: 2212.35 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No