Information card for entry 7062173

Structure parameters

• Formula: C20 H13 Cl N2 O3
• Calculated formula: C20 H13 Cl N2 O3
• SMILES: C1(=O)C(=CC2C(=C1)N(c1c(cccc1)N=2)C)OC(=O)c1ccc(cc1)Cl
• Title of publication: Synthesis and optical properties of phenazinone-based photosensitizers for singlet oxygen generation
• Authors of publication: Ohira, Kazuki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 2711 - 2718
• a: 12.9125 ± 0.0008 Å
• b: 17.0395 ± 0.001 Å
• c: 7.2712 ± 0.0004 Å
• α: 90°
• β: 93.983 ± 0.001°
• γ: 90°
• Cell volume: 1595.96 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No