Information card for entry 4315991

Structure parameters

• Formula: C18 H38 B K N10 O6
• Calculated formula: C18 H38 B K N10 O6
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.n1nc(nn1[BH2]n1nnc(n1)N(C)C)N(C)C
• 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: 9.9554 ± 0.0005 Å
• b: 16.833 ± 0.0008 Å
• c: 16.6956 ± 0.0008 Å
• α: 90°
• β: 99.982 ± 0.002°
• γ: 90°
• Cell volume: 2755.5 ± 0.2 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: 0.1102
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No