Information card for entry 7129009

Structure parameters

• Formula: C34 H31 Gd N12 O10
• Calculated formula: C34 H31 Gd N12 O10
• SMILES: C1c2[n](c3ccccc3[nH]2)[Gd]23456([N]1(Cc1[n]2c2ccccc2[nH]1)C(c1ccc2ccc7ccc[n]4c7c2[n]31)OC)(ON(=[O]5)=O)ON(=[O]6)=O.C(#N)C.C(#N)C.N(=O)(=O)[O-]
• Title of publication: Luminescence switch based on the acid/base induced reversibility of covalent bonds in lanthanide(III) complexes
• Authors of publication: Kachi-Terajima, Chihiro; Okubo, Miku; Ikeda, Mari; Habata, Yoichi
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 10.452 ± 0.0012 Å
• b: 27.477 ± 0.003 Å
• c: 12.9143 ± 0.0014 Å
• α: 90°
• β: 106.006 ± 0.002°
• γ: 90°
• Cell volume: 3565.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No