Information card for entry 4071986

Structure parameters

• Formula: C38 H38 K2 Mn4 N12 O14
• Calculated formula: C38 H38 K2 Mn4 N12 O14
• SMILES: [Mn]12(C#[O])(C#[O])(C#[O])n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3.[Mn]12(C#[O])(C#[O])(C#[O])n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3.[K+].[K]([O](CC)CC)[O](CC)CC
• Title of publication: Di- and Tritopic Poly(pyrazol-1-yl)borate Ligands: Synthesis, Characterization, and Reactivity toward [Mn(CO)5Br]
• Authors of publication: Morawitz, Thorsten; Zhang, Fan; Bolte, Michael; Bats, Jan W.; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5067
• a: 10.3347 ± 0.0011 Å
• b: 16.2699 ± 0.0012 Å
• c: 29.092 ± 0.003 Å
• α: 90°
• β: 91.446 ± 0.009°
• γ: 90°
• Cell volume: 4890.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.582
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No