Information card for entry 7130191

Structure parameters

• Formula: C46 H36 N2 O2 Zn
• Calculated formula: C46 H36 N2 O2 Zn
• SMILES: [Zn]12(Oc3c4c(ccc5c4cccc5)ccc3C=[N]1[C@@H](c1ccccc1)C)Oc1c(C=[N]2[C@@H](c2ccccc2)C)ccc2ccc3ccccc3c12
• Title of publication: Sign control of circularly polarized luminescence of chiral Schiff-base Zn(II) complexes through coordination geometry changes
• Authors of publication: Ikeshita, Masahiro; Mizugaki, Momo; Ishikawa, Takahiro; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.6225 ± 0.0009 Å
• b: 28.466 ± 0.002 Å
• c: 14.1674 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3477.4 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.3027
• Residual factor for significantly intense reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No