Information card for entry 4349458

Structure parameters

• Formula: C13 H14 B Er
• Calculated formula: C13 H14 B Er
• SMILES: [Er]123456789%10%11([CH]%12=[CH]1C2[CH]3=[CH]%11B%12)[CH]1=[CH]4[CH]5=[CH]6[CH]7=[CH]8[CH]9=[CH]%101
• Title of publication: (Boratabenzene)(cyclooctatetraenyl) lanthanide complexes: a new type of organometallic single-ion magnet
• Authors of publication: Meng, Yin-Shan; Wang, Chun-Hong; Zhang, Yi-Quan; Leng, Xue-Bing; Wang, Bing-Wu; Chen, Yao-Feng; Gao, Song
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 828
• a: 11.392 ± 0.002 Å
• b: 8.2764 ± 0.0016 Å
• c: 12.051 ± 0.002 Å
• α: 90°
• β: 100.915 ± 0.003°
• γ: 90°
• Cell volume: 1115.7 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1596
• 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