Information card for entry 7012617

Structure parameters

• Formula: C20 H13 B Mn2 N6 O6
• Calculated formula: C20 H13 B Mn2 N6 O6
• SMILES: [Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]1[cH]2[cH]3[cH]45)[B]12n3[n](ccc3)[Mn]([n]3n1ccc3)([n]1n2ccc1)(C#[O])(C#[O])C#[O]
• 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: 9.383 ± 0.0009 Å
• b: 22.907 ± 0.002 Å
• c: 10.5301 ± 0.0009 Å
• α: 90°
• β: 105.298 ± 0.007°
• γ: 90°
• Cell volume: 2183.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No