Information card for entry 4344625

Structure parameters

• Formula: C48 H69 N3 O6
• Calculated formula: C48 H69 N3 O6
• SMILES: c1(cc(cc(c1)c1c(cccc1)N(C(C)(C)C)O)c1c(cccc1)N(C(C)(C)C)O)c1c(cccc1)N(C(C)(C)C)O.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Rare Earth Metal Complexes of Bidentate Nitroxide Ligands: Synthesis and Electrochemistry.
• Authors of publication: Kim, Jee Eon; Bogart, Justin A.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 775 - 784
• a: 22.8161 ± 0.001 Å
• b: 22.8161 ± 0.001 Å
• c: 14.7211 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6636.7 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No