Information card for entry 7027351

Structure parameters

• Formula: C9 H12 B N6 Na O
• Calculated formula: C9 H12 B N6 Na O
• SMILES: c1ccnn1[BH](n1nccc1)n1nccc1.O.[Na+]
• Title of publication: Sodium hydrotris(methimazolyl)borate, a novel soft, tridentate ligand: preparation, structure and comparisons with sodium hydrotris(pyrazolyl)borate †
• Authors of publication: Reglinski, John; Garner, Mark; Cassidy, Iain D.; Slavin, Paul A.; Spicer, Mark D.; Armstrong, David R.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2119
• a: 8.508 ± 0.002 Å
• b: 20.73 ± 0.003 Å
• c: 7.062 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.5 ± 0.4 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0432
• Goodness-of-fit parameter for significantly intense reflections: 1.618
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No