Information card for entry 4323694

Structure parameters

• Chemical name: Aqua-potassium-hydrotris(5-methyl-3-3'-pyridyl-pyrazole-1-yl)borate
• Formula: C27 H27 B K N9 O
• Calculated formula: C27 H27 B K N9 O
• SMILES: [K+].O.n1n(c(cc1c1cnccc1)C)[BH](n1nc(cc1C)c1cnccc1)n1nc(cc1C)c1cnccc1
• Title of publication: Two New Pyridyl-Substituted Tris(pyrazolyl)borate Ligands and Their Potassium Salts
• Authors of publication: Karl Weis; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 5589 - 5591
• a: 8.893 ± 0.002 Å
• b: 11.733 ± 0.002 Å
• c: 13.272 ± 0.002 Å
• α: 75.48 ± 0.013°
• β: 82.93 ± 0.02°
• γ: 88.43 ± 0.02°
• Cell volume: 1330.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.1058
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No