Information card for entry 4066390

Structure parameters

• Formula: C48 H88 B2 Ba N8 O
• Calculated formula: C48 H88 B2 Ba N8 O
• SMILES: [Ba]12([n]3n(c(cc3C(C)(C)C)C(C)(C)C)[BH2]n3[n]2c(cc3C(C)(C)C)C(C)(C)C)([n]3n(c(cc3C(C)(C)C)C(C)(C)C)[BH2]n3[n]1c(cc3C(C)(C)C)C(C)(C)C)[O]1CCCC1
• Title of publication: Highly Distorted κ3-N,N,H Bonding of Bis(3,5-di-tert-butylpyrazolyl)borate Ligands to the Heavier Group 2 Elements†
• Authors of publication: Saly, Mark J.; Winter, Charles H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5472
• a: 11.9236 ± 0.0004 Å
• b: 14.9379 ± 0.0005 Å
• c: 17.8692 ± 0.0005 Å
• α: 95.582 ± 0.002°
• β: 109.115 ± 0.002°
• γ: 112.563 ± 0.002°
• Cell volume: 2684.92 ± 0.17 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: 0.0691
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No