Information card for entry 4328107

Structure parameters

• Formula: C35 H34 Al N3 O14
• Calculated formula: C35 H26 Al N3 O14
• SMILES: [Al]123(Oc4c(C=[N]2c2c(cccc2)[N]1=Cc1cc(ccc1O3)C(=O)Oc1ccccc1)cc(cc4)C(=O)Oc1ccccc1)([OH2])[OH2].CO.N(=O)(=O)[O-].O.O
• Title of publication: Tuning of the Emission Efficiency and HOMO-LUMO Band Gap for Ester-Functionalized {Al(salophen)(H2O)2}+ Blue Luminophors
• Authors of publication: Virginie Béreau; Carine Duhayon; Alix Sournia-Saquet; Jean-Pascal Sutter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1309 - 1318
• a: 16.27185 ± 0.00019 Å
• b: 15.36276 ± 0.00012 Å
• c: 15.2615 ± 0.0002 Å
• α: 90°
• β: 114.579 ± 0.0015°
• γ: 90°
• Cell volume: 3469.38 ± 0.08 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No