Information card for entry 7057997

Structure parameters

• Formula: C23 H19 Cl N2 O3
• Calculated formula: C23 H19 Cl N2 O3
• 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: 6.2427 ± 0.0002 Å
• b: 13.2218 ± 0.0004 Å
• c: 24.3513 ± 0.0008 Å
• α: 90°
• β: 93.176 ± 0.002°
• γ: 90°
• Cell volume: 2006.86 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No