Information card for entry 4089081

Structure parameters

• Formula: C57 H83 I9 Sm5
• Calculated formula: C57 H83 I9 Sm5
• SMILES: [Sm]12345678([I]9%10%11[Sm]%12%13%14%15%16%17%18([I]%19[Sm]%20%21%22%239([I][Sm]9%24%25%26%10%19([I]1)([I]3%13)[c]1([c]%26([c]%25([c]%24([c]91C)C)C)C)C)([I]%14)([I][Sm]139%10%11([I]2%12)([I]4)[c]2([c]1([c]3([c]9([c]%102C)C)C)C)C)[c]1([c]%20([c]%21([c]%22([c]%231C)C)C)C)C)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.c1(ccccc1)C
• Title of publication: Donor-Solvent-Dependent Cluster Formation of (C5Me5)SmI2(THF)x-Type Half-Sandwich Complexes
• Authors of publication: Bienfait, André M.; Wolf, Benjamin M.; Törnroos, Karl W.; Anwander, Reiner
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3743
• a: 15.1794 ± 0.0007 Å
• b: 20.7868 ± 0.0009 Å
• c: 24.9829 ± 0.0011 Å
• α: 90°
• β: 98.642 ± 0.001°
• γ: 90°
• Cell volume: 7793.4 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No