Information card for entry 4325980

Structure parameters

• Formula: C30 H56 B4 Ca2 N12 O12
• Calculated formula: C30 H56 B4 Ca2 N12 O12
• SMILES: [Ca]124([n]5n([BH](n6[n]1ccc6)n1[n]2ccc1)ccc5)([OH]C)([OH]C)[O](C)[B]1([O]4C)[O](C)[Ca]34([O]1C)([n]1n([BH](n2[n]3ccc2)n2[n]4ccc2)ccc1)([OH]C)[OH]C.[B-](OC)(OC)(OC)OC
• 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: 14.7469 ± 0.0006 Å
• b: 16.0986 ± 0.0006 Å
• c: 21.332 ± 0.0008 Å
• α: 73.891 ± 0.001°
• β: 80.423 ± 0.001°
• γ: 85.969 ± 0.001°
• Cell volume: 4796.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1688
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No