Information card for entry 4349460

Structure parameters

• Formula: C17 H23 B Er N
• Calculated formula: C17 H23 B Er N
• SMILES: [Er]123456789%10%11([CH]%12=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%12)[CH]1C8[CH]9=[CH]%10B([CH]=1%11)N(CC)CC
• 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: 17.008 ± 0.004 Å
• b: 8.486 ± 0.002 Å
• c: 11.489 ± 0.003 Å
• α: 90°
• β: 101.257 ± 0.004°
• γ: 90°
• Cell volume: 1626.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No