Information card for entry 1565563

Structure parameters

• Formula: C47 H40 Er N3 O4 S2
• Calculated formula: C47 H40 Er N3 O4 S2
• SMILES: [Er]1234([S]=C(S1)N(CC)CC)([O]=C(c1ccccc1)C=C(O2)c1ccccc1)([O]=C(c1ccccc1)C=C(O3)c1ccccc1)[n]1cccc2c1c1[n]4cccc1cc2
• Title of publication: Bifunctional sulfur-ligated erbium complex: Crystal structure, magnetic and luminescent properties
• Authors of publication: Liu, Bin; Jin, Hong; Kuang, Ze-An; Chen, Xin; Meng, Yin-Shan; Lin, Shijing; Liu, Shan-Shan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 501
• Pages of publication: 119297
• a: 12.0752 ± 0.0003 Å
• b: 20.5757 ± 0.0004 Å
• c: 17.6406 ± 0.0004 Å
• α: 90°
• β: 107.024 ± 0.003°
• γ: 90°
• Cell volume: 4190.86 ± 0.18 ų
• Cell temperature: 180 ± 0.2 K
• Ambient diffraction temperature: 180 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No