Information card for entry 7060572

Structure parameters

• Formula: C14 H9 Cu N9 O6
• Calculated formula: C14 H9 Cu N9 O6
• SMILES: [Cu]1([n]2ccn3c4nccn4c4ncc(c5cccc[n]15)n4c23)(ON(=O)=O)ON(=O)=O
• Title of publication: Regulation of π⋯π stacking interactions between triimidazole luminophores and comprehensive emission quenching by coordination to Cu(ii)
• Authors of publication: Melnic, Elena; Kravtsov, Victor Ch.; Lucenti, Elena; Cariati, Elena; Forni, Alessandra; Siminel, Nikita; Fonari, Marina S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 9040 - 9052
• a: 5.3026 ± 0.0008 Å
• b: 8.8828 ± 0.0015 Å
• c: 18.203 ± 0.003 Å
• α: 102.727 ± 0.014°
• β: 96.166 ± 0.012°
• γ: 93.241 ± 0.013°
• Cell volume: 828.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No