Information card for entry 4315253

Structure parameters

• Formula: C24 H19 B2 Mn N6 O4
• Calculated formula: C24 H19 B2 Mn N6 O4
• SMILES: [Mn]12(C#[O])(C#[O])(C#[O])[O]3[B](n4[n]1ccc4)(n1[n]([B]3(n3[n]2ccc3)c2ccccc2)ccc1)c1ccccc1
• Title of publication: Fourth Generation Scorpionates: Coordination Behavior of a New Class of Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
• Authors of publication: Elena V. Mutseneck; Susanne Bieller; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3540 - 3552
• a: 10.8977 ± 0.0006 Å
• b: 19.1699 ± 0.0007 Å
• c: 12.8863 ± 0.0006 Å
• α: 90°
• β: 111.739 ± 0.004°
• γ: 90°
• Cell volume: 2500.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No