Information card for entry 7705472

Structure parameters

• Formula: C45 H29 N2 O12 Tm
• Calculated formula: C45 H29 N2 O12 Tm
• SMILES: [Tm]1234(Oc5c(c(=O)oc6c5cccc6)C(=[O]1)C)(Oc1c(C(=[O]2)C)c(=O)oc2c1cccc2)(Oc1c(C(=[O]3)C)c(=O)oc2c1cccc2)[n]1cccc2ccc3ccc[n]4c3c12
• Title of publication: Coumarin-lanthanide based compounds with SMM behavior and high quantum yield luminescence.
• Authors of publication: Arauzo, A.; Gasque, L.; Fuertes, S.; Tenorio, C.; Bernès, S; Bartolomé, E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 39
• Pages of publication: 13671 - 13684
• a: 11.2098 ± 0.0009 Å
• b: 12.9725 ± 0.0009 Å
• c: 14.1866 ± 0.0009 Å
• α: 105.184 ± 0.005°
• β: 91.711 ± 0.006°
• γ: 99.498 ± 0.006°
• Cell volume: 1957.9 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No