Information card for entry 7127951

Structure parameters

• Formula: C87 H55 Er2 N9 O8
• Calculated formula: C87 H53 Er2 N9 O7
• SMILES: [Er]1234([O]5[Er]6789%10(Oc%11ccc%12ccccc%12c%11C=[N]%10c%10cc(C#N)ccc%10[N]7=Cc7c%10ccccc%10ccc7O6)[O]1c1ccc6ccccc6c1C=[N]8c1c([N]9=Cc6c5ccc5ccccc65)cc(cc1)C#N)(Oc1ccc5ccccc5c1C=[N]4c1c([N]2=Cc2c(ccc4ccccc24)O3)cc(C#N)cc1)[OH2]
• Title of publication: New up-conversion luminescence in molecular cyano-substituted naphthylsalophen lanthanide(iii) complexes.
• Authors of publication: Monteiro, Jorge H. S. K.; Hiti, Ethan A.; Hardy, Emily E.; Wilkinson, Grant R.; Gorden, John D.; Gorden, Anne E. V.; de Bettencourt-Dias, Ana
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 20
• Pages of publication: 2551 - 2554
• a: 10.3689 ± 0.0008 Å
• b: 18.7929 ± 0.0018 Å
• c: 18.9759 ± 0.0017 Å
• α: 107.514 ± 0.006°
• β: 95.038 ± 0.005°
• γ: 104.652 ± 0.005°
• Cell volume: 3357.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0743
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No