Information card for entry 1546973

Structure parameters

• Formula: C75 H108 O6
• Calculated formula: C75 H108 O6
• SMILES: Oc1c(Cc2c(c(c(c(c2C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)Cc2c(O)c(cc(c2)C)C23CC4CC(CC(C2)C4)C3)C)cc(cc1C12CC3CC(CC(C1)C3)C2)C.O(CC)CC.O(CC)CC.O(CC)CC
• Title of publication: Comparisons of Lanthanide / Actinide +2 Ions in a Tris(aryloxide)arene Coordination Environment
• Authors of publication: Fieser, Megan E.; Palumbo, Chad T.; La Pierre, Henry Storms; Halter, Dominik P.; Voora, Vamsee K.; Ziller, Joseph W.; Furche, Filipp; Meyer, Karsten; Evans, William J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.904 ± 0.003 Å
• b: 15.774 ± 0.003 Å
• c: 16.856 ± 0.003 Å
• α: 99.238 ± 0.003°
• β: 109.444 ± 0.002°
• γ: 106.032 ± 0.003°
• Cell volume: 3217.8 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No