Information card for entry 4315989

Structure parameters

• Formula: C14 H28 B K N8 O6
• Calculated formula: C14 H28 B K N8 O6
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.n1(nnnc1)[BH2]n1nnnc1
• Title of publication: Complexes of the [K(18-Crown-6)]+ Fragment with Bis(tetrazolyl)borate Ligands: Unexpected Boron-Nitrogen Bond Isomerism and Associated Enforcement of κ3-N,N',H-Ligand Chelation
• Authors of publication: Dongmei Lu; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5795 - 5797
• a: 8.5551 ± 0.0002 Å
• b: 19.8351 ± 0.0006 Å
• c: 13.613 ± 0.0004 Å
• α: 90°
• β: 91.575 ± 0.001°
• γ: 90°
• Cell volume: 2309.13 ± 0.11 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: 0.0706
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No