Information card for entry 7706471

Structure parameters

• Formula: C42 H70 Fe O4
• Calculated formula: C42 H70 Fe O4
• SMILES: [Fe](OC(c1cc(cc(c1)C)C)(C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)OC(C(C)(C)C)(C(C)(C)C)c1cc(C)cc(C)c1
• Title of publication: Synthesis, characterization, and alkoxide transfer reactivity of dimeric Tl₂(OR)₂ complexes.
• Authors of publication: Grass, Amanda; Kulathungage, Lakshani Wathsala; Wannipurage, Duleeka; Yousif, Maryam; Ward, Cassandra L.; Groysman, Stanislav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 2501 - 2509
• a: 10.4095 ± 0.0005 Å
• b: 14.989 ± 0.0007 Å
• c: 25.9262 ± 0.0011 Å
• α: 90°
• β: 96.89 ± 0.002°
• γ: 90°
• Cell volume: 4016 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.107
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No