Information card for entry 4066392

Structure parameters

• Formula: C22 H41 B N4
• Calculated formula: C22 H41 B N4
• SMILES: n1n(c(cc1C(C)(C)C)C(C)(C)C)[BH2][n]1[nH]c(cc1C(C)(C)C)C(C)(C)C
• 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: 12.133 ± 0.0003 Å
• b: 10.5005 ± 0.0003 Å
• c: 19.2542 ± 0.0004 Å
• α: 90°
• β: 107.933 ± 0.001°
• γ: 90°
• Cell volume: 2333.86 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No