Information card for entry 7126087

Structure parameters

• Formula: C75 H73.5 B Ho N7 O2
• Calculated formula: C75 H73.5 B Ho N7 O2
• SMILES: [Ho](Oc1cc(cc(c1)C)C)(Oc1cc(cc(c1)C)C)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.n1ccccc1.c1ncccc1
• Title of publication: Understanding a pentagonal-bipyramidal holmium(iii) complex with a record energy barrier for magnetisation reversal.
• Authors of publication: Ma, Yan; Zhai, Yuan-Qi; Ding, You-Song; Han, Tian; Zheng, Yan-Zhen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 28
• Pages of publication: 3979 - 3982
• a: 15.645 ± 0.011 Å
• b: 15.651 ± 0.011 Å
• c: 28.55 ± 0.02 Å
• α: 101.047 ± 0.009°
• β: 93.207 ± 0.009°
• γ: 90.009 ± 0.009°
• Cell volume: 6850 ± 8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No