Information card for entry 4077008

Structure parameters

• Formula: C54 H62 Li4 N4 O3
• Calculated formula: C54 H62 Li4 N4 O3
• SMILES: [Li]123[N]45[Li]([N]61C=[CH]1[Li]7([O](CC)CC)([CH]1=C6C(C5=CC=C4)(c1ccccc1)c1ccccc1)[CH]1=C[N]42[Li]([N]23C=CC=C2C(C4=[CH]71)(c1ccccc1)c1ccccc1)[O](CC)CC)[O](CC)CC
• Title of publication: Tantalum Complexes of Diphenyldipyrrolide Dianion: Partial Hydrogenation of a Phenyl Ring
• Authors of publication: Aharonian, Ghazar; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4257
• a: 14.787 ± 0.005 Å
• b: 22.026 ± 0.008 Å
• c: 15.134 ± 0.005 Å
• α: 90°
• β: 90.331 ± 0.007°
• γ: 90°
• Cell volume: 4929 ± 3 ų
• Cell temperature: 236 ± 2 K
• Ambient diffraction temperature: 236 ± 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: 0.1731
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No