Information card for entry 7712810

Structure parameters

• Chemical name: bis(Phenyl tris(3-methylimidazol-1-yl-2-ylidene)borate)-cerium(iii)iodide
• Formula: C36 H40 B2 Ce I N12
• Calculated formula: C36 H40 B2 Ce I N12
• SMILES: [Ce]1234(I)(=C5N(C)C=CN5[B](N5C=2N(C)C=C5)(N2C=1N(C=C2)C)c1ccccc1)=C1N(C=CN1C)[B](N1C=CN(C=41)C)(N1C=CN(C=31)C)c1ccccc1
• Title of publication: Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry.
• Authors of publication: Price, Amy N.; Gupta, Ankur K.; de Jong, Wibe A.; Arnold, Polly L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 8.6186 ± 0.0001 Å
• b: 21.6975 ± 0.0003 Å
• c: 20.3758 ± 0.0003 Å
• α: 90°
• β: 92.715 ± 0.001°
• γ: 90°
• Cell volume: 3806.04 ± 0.09 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No