Information card for entry 7045005

Structure parameters

• Formula: C45 H69 Er O3
• Calculated formula: C45 H69 Er O3
• SMILES: [Er](Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)C)(Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)C
• Title of publication: Low coordinated mononuclear erbium(iii) single-molecule magnets with C_3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors.
• Authors of publication: Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K.; Kitagawa, Yasutaka; Yamashita, Masahiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 302 - 305
• a: 9.6885 ± 0.0003 Å
• b: 14.9921 ± 0.0006 Å
• c: 15.9119 ± 0.0006 Å
• α: 70.604 ± 0.003°
• β: 84.413 ± 0.003°
• γ: 81.472 ± 0.003°
• Cell volume: 2153.07 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No