Information card for entry 7033035

Structure parameters

• Formula: C53 H85 Er N10 O8 S4
• Calculated formula: C53 H85 Er N10 O8 S4
• SMILES: [Er]1234([NH]5Cc6cc(cc(C[NH2+][C@@H]7[C@@H]([NH2+]Cc8cc(cc(C[NH2+][C@@H]9[C@@H]([NH2+]Cc%10c(O2)c(cc(c%10)C)C[NH]1[C@@H]1[C@@H]5CCCC1)CCCC9)c8O3)C)CCCC7)c6O4)C)(N=C=S)N=C=S.N#C[S-].N#C[S-].OC.O.OC.OC.OC
• Title of publication: Chiral mononuclear lanthanide complexes and the field-induced single-ion magnet behaviour of a Dy analogue.
• Authors of publication: Lin, Shuang-Yan; Wang, Chao; Zhao, Lang; Wu, Jianfeng; Tang, Jinkui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 223 - 229
• a: 10.2345 ± 0.0006 Å
• b: 11.6666 ± 0.0007 Å
• c: 13.5492 ± 0.0008 Å
• α: 107.027 ± 0.001°
• β: 98.881 ± 0.001°
• γ: 94.118 ± 0.001°
• Cell volume: 1516.57 ± 0.16 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No