Information card for entry 4066546

Structure parameters

• Formula: C75 H68 B4 Cl2 Lu2 N4
• Calculated formula: C75 H68 B4 Cl2 Lu2 N4
• SMILES: [Lu]123456789([Cl][Lu]%10%11%12%13%14%15%16%17([Cl]1)([CH]1=[B](N(c%18ccccc%18)c%18ccccc%18)[CH]%13=[CH]%12[CH]%11=[CH]%101)[CH]1=[CH]%14[CH]%15=[CH]%16[CH]%17=[B]1N(c1ccccc1)c1ccccc1)([CH]1=[CH]2[CH]3=[CH]4[CH]5=[B]1N(c1ccccc1)c1ccccc1)[CH]1=[B](N(c2ccccc2)c2ccccc2)[CH]9=[CH]8[CH]7=[CH]61.c1cccc(c1)C
• Title of publication: Synthesis and Structural Features of Boratabenzene Rare-Earth Metal Alkyl Complexes
• Authors of publication: Yuan, Yuanyuan; Chen, Yaofeng; Li, Guangyu; Xia, Wei
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3722
• a: 11.7871 ± 0.0008 Å
• b: 11.8143 ± 0.0008 Å
• c: 24.2512 ± 0.0016 Å
• α: 90°
• β: 100.896 ± 0.001°
• γ: 90°
• Cell volume: 3316.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No