Information card for entry 7109767

Structure parameters

• Formula: C23 H16 N3 O
• Calculated formula: C23 H16 N3 O
• SMILES: C1(c2ccccc2)=NN(c2c(ccc(c2)c2ccco2)[N]1)c1ccccc1
• Title of publication: Spin-triplet excitons in 1,3-diphenyl-7-(fur-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl
• Authors of publication: Christos P. Constantinides; Emma Carter; Damien M. Murphy; Maria Manoli; Gregory M. Leitus; Michael Bendikov; Jeremy M. Rawsond; Panayiotis A. Koutentis
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8662
• a: 9.9695 ± 0.0007 Å
• b: 8.1556 ± 0.0006 Å
• c: 20.8837 ± 0.0015 Å
• α: 90°
• β: 99.284 ± 0.007°
• γ: 90°
• Cell volume: 1675.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No