Information card for entry 7057998

Structure parameters

• Formula: C23 H19 N3 O5
• Calculated formula: C23 H19 N3 O5
• Title of publication: Phthalazine-trione as a blue-green light-emitting moiety: crystal structures, photoluminescence and theoretical calculations
• Authors of publication: Martins, Felipe Terra; Maia, Lauro June Queiroz; Gasparotto, Gisane; Valdo, Ana Karoline Silva Medanha; Nascimento Neto, José Antônio; Ribeiro, Leandro; de Freitas Rego, Yuri; da Silva, Cleiton Moreira; de Fátima, Ângelo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1313
• a: 5.7534 ± 0.0007 Å
• b: 18.2637 ± 0.0017 Å
• c: 18.7499 ± 0.0019 Å
• α: 90°
• β: 98.75 ± 0.008°
• γ: 90°
• Cell volume: 1947.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1112
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No