Information card for entry 4086231

Structure parameters

• Formula: C38 H40 B3 La N2
• Calculated formula: C38 H40 B3 La N2
• SMILES: [La]123456789%10%11%12%13%14%15%16([N](=CN(C(C)C)[B]%174=[CH]1[CH]5=[CH]2[CH]3=[CH]6%17)C(C)C)([CH]1=[CH]7[B]8(=[CH]9[CH]%10=[CH]%111)C#Cc1ccccc1)[CH]1=[CH]%12[CH]%13=[CH]%14[CH]%15=[B]1%16C#Cc1ccccc1
• Title of publication: Tris(boratabenzene) Lanthanum Complexes: Synthesis, Structure, and Reactivity
• Authors of publication: Wang, Chunhong; Leng, Xuebing; Chen, Yaofeng
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3216
• a: 24.026 ± 0.003 Å
• b: 8.9614 ± 0.001 Å
• c: 15.8076 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3403.5 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No