Information card for entry 1551609

Structure parameters

• Formula: C43 H47 B N2 O7 Zn2
• Calculated formula: C43 H47 B N2 O7 Zn2
• SMILES: [Zn]1234[O]5[Zn]6([N](=Cc7c5c(cc(c7)C)C=[N]1CC[O]2C)CC[O]6C)([O]=C(O3)C)OC(=[O]4)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal Structure of a Dinuclear Zinc(II) Complex with a Phenol-based Dinucleating Ligand
• Authors of publication: ITO, Misaki; MITSUHASHI, Ryoji; MIKURIYA, Masahiro; SAKIYAMA, Hiroshi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 13
• a: 14.915 ± 0.0018 Å
• b: 10.2522 ± 0.0012 Å
• c: 26.964 ± 0.004 Å
• α: 90°
• β: 103.127 ± 0.003°
• γ: 90°
• Cell volume: 4015.4 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No