Information card for entry 7012616

Structure parameters

• Formula: C20 H15 B Mn2 N6 O7
• Calculated formula: C20 H15 B Mn2 N6 O7
• SMILES: [Mn]1234([c]5([cH]1[cH]2[cH]3[cH]45)[B]12[OH][Mn]([n]3n1ccc3)([n]1n2ccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].n1[nH]ccc1
• Title of publication: Cymantrene-based tris(1-pyrazolyl)borates: synthesis and structural characterization of di- and trimetallic complexes
• Authors of publication: Alireza Haghiri Ilkhechi; ShengLi Guo; Michael Bolte; Matthias Wagner
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2303 - 2307
• a: 56.691 ± 0.004 Å
• b: 13.2772 ± 0.0006 Å
• c: 19.566 ± 0.001 Å
• α: 90°
• β: 103.776 ± 0.005°
• γ: 90°
• Cell volume: 14303.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No