Information card for entry 4071582

Structure parameters

• Formula: C50 H46 B2 N4 Yb
• Calculated formula: C50 H46 B2 N4 Yb
• SMILES: [Yb]123456789%10%11([N](=C(C(=[N]1c1ccccc1)C)C)c1ccccc1)([CH]1=[B]%10(N(c%10ccccc%10)c%10ccccc%10)[CH]5=[CH]4[CH]3=[CH]21)[CH]1=[B]%11(N(c2ccccc2)c2ccccc2)[CH]9=[CH]8[CH]7=[CH]61
• Title of publication: Divalent Ytterbium Boratabenzene Complex (C5H5BNPh2)2Yb(THF)2: Synthesis, Structure, and Solvent-Mediated Redox Transformation
• Authors of publication: Cui, Peng; Chen, Yaofeng; Wang, Guoping; Li, Guangyu; Xia, Wei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 4013
• a: 10.8679 ± 0.0017 Å
• b: 13.486 ± 0.002 Å
• c: 14.778 ± 0.002 Å
• α: 100.474 ± 0.003°
• β: 97.923 ± 0.002°
• γ: 95.89 ± 0.003°
• Cell volume: 2091.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No