Information card for entry 4071994

Structure parameters

• Formula: C58 H62 B3 Mn3 N18 O13
• Calculated formula: C58 H62 B3 Mn3 N18 O13
• SMILES: [B]12(n3[n]([Mn](C#[O])(C#[O])(C#[O])([n]4n1ccc4)[n]1n2ccc1)ccc3)c1cc([B]23n4[n]([Mn](C#[O])(C#[O])(C#[O])([n]5n2ccc5)[n]2n3ccc2)ccc4)cc([B]23n4[n]([Mn](C#[O])(C#[O])(C#[O])([n]5n2ccc5)[n]2n3ccc2)ccc4)c1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 10.1742 ± 0.0006 Å
• b: 17.0682 ± 0.001 Å
• c: 19.9745 ± 0.0012 Å
• α: 83.934 ± 0.005°
• β: 89.307 ± 0.005°
• γ: 83.283 ± 0.005°
• Cell volume: 3425.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1054
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No