Information card for entry 7126084

Structure parameters

• Formula: C55 H63 B N5 O2 Si2 Y
• Calculated formula: C55 H63 B N5 O2 Si2 Y
• SMILES: [Y](O[Si](C)(C)C)(O[Si](C)(C)C)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.054 ± 0.005 Å
• b: 22.253 ± 0.008 Å
• c: 20.28 ± 0.008 Å
• α: 90°
• β: 93.554 ± 0.005°
• γ: 90°
• Cell volume: 5429 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No