Information card for entry 4089078

Structure parameters

• Formula: C41.5 H65 I6 O2 Sm3
• Calculated formula: C41.5 H65 I6 O2 Sm3
• SMILES: [Sm]1234567([I][Sm]89%10%11%12%13([I][Sm]%14%15%16%17([I]1)([I]28)([I]39)(I)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([O]1CCCC1)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)([O]1CCCC1)[c]1([c]7([c]6([c]5([c]41C)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: 20.1017 ± 0.0014 Å
• b: 25.3863 ± 0.0017 Å
• c: 25.8617 ± 0.0018 Å
• α: 90°
• β: 106.072 ± 0.001°
• γ: 90°
• Cell volume: 12681.6 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No