Information card for entry 7012618

Structure parameters

• Formula: C34 H26 B2 Mn2 N12 O6 Zn
• Calculated formula: C34 H26 B2 Mn2 N12 O6 Zn
• SMILES: [B]12([c]34[cH]5[cH]6[Mn]745(C#[O])(C#[O])(C#[O])[cH]3[cH]67)n3ccc[n]3[Zn]34([n]5cccn15)([n]1cccn21)[n]1cccn1[B]([c]12[cH]5[cH]6[cH]7[cH]1[Mn]2567(C#[O])(C#[O])C#[O])(n1ccc[n]31)n1ccc[n]41
• 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: 8.5125 ± 0.0006 Å
• b: 8.6745 ± 0.0006 Å
• c: 12.3157 ± 0.0009 Å
• α: 98.556 ± 0.006°
• β: 96.647 ± 0.006°
• γ: 92.171 ± 0.006°
• Cell volume: 891.84 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No