Information card for entry 7119062

Structure parameters

• Formula: C41 H38 Er F9 N14 O9 S3
• Calculated formula: C41 H38 Er F9 N14 O9 S3
• SMILES: [Er]12345678([n]9c(cccc9C(=[N]3Nc3[n]4cccc3)C)C(=[N]1Nc1[n]2cccc1)C)[n]1c(cccc1C(=[N]7Nc1[n]8cccc1)C)C(=[N]5Nc1[n]6cccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Lanthanoid single-ion magnets with the LnN10 coordination geometry
• Authors of publication: Zhong-Xia Jiang; Jun-Liang Liu; Yan-Cong Chen; Jiang Liu; Jian-Hua Jia; Ming-Liang Tong
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6261
• a: 20.69 ± 0.0004 Å
• b: 19.5456 ± 0.0005 Å
• c: 24.427 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9878.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No