Information card for entry 7056631

Structure parameters

• Formula: C34 H43 N6 O10.5 Zn
• Calculated formula: C34 H43 N6 O10.5 Zn
• SMILES: [Zn]123([n]4c(c5[n]1cccc5)cccc4)([n]1c(c4cccc[n]24)cccc1)[n]1c(c2[n]3cccc2)cccc1.O.O.O.O.O.O.O=C([O-])C.[O-]C(=O)C.O
• Title of publication: Probing the Competition between Acetate and 2,2’-Bipyridine Ligands to Bind to d-Block 12 Group Metals: Molecular and Structural Diversity towards High-Efficiency Luminescent Materials
• Authors of publication: do Nascimento Neto, José Antônio; da Silva, Cameron Capeletti; Ribeiro, Leandro; Vasconcelos, Géssica Adriana; Gontijo Vaz, Boniek; Ferreira, Vinicius Sousa; Queiroz Júnior, Luiz Keng; Maia, Lauro J. Q.; Sarotti, Ariel Marcelo; Martins, Felipe Terra
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12843 - 12853
• a: 23.6688 ± 0.0015 Å
• b: 13.4856 ± 0.0009 Å
• c: 24.0246 ± 0.0015 Å
• α: 90°
• β: 105.012 ± 0.003°
• γ: 90°
• Cell volume: 7406.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1634
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No