Information card for entry 4033632

Structure parameters

• Formula: C20 H12 N2 O2
• Calculated formula: C20 H12 N2 O2
• SMILES: O(c1c(c(c(Oc2ccccc2)cc1)C#N)C#N)c1ccccc1
• Title of publication: Chemoselective Synthesis of Aryloxy-Substituted Phthalocyanines.
• Authors of publication: Furuyama, Taniyuki; Maeda, Kazuya; Maeda, Hajime; Segi, Masahito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14306 - 14312
• a: 8.8184 ± 0.0006 Å
• b: 12.864 ± 0.0008 Å
• c: 14.676 ± 0.001 Å
• α: 104.981 ± 0.003°
• β: 90.846 ± 0.003°
• γ: 101.054 ± 0.004°
• Cell volume: 1574.78 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No