Information card for entry 4033631

Structure parameters

• Formula: C90 H68 Cl6 N8 O16
• Calculated formula: C90 H68 Cl6 N8 O16
• SMILES: [nH]1c2=Nc3nc(=Nc4[nH]c(N=c5nc(N=c1c1c2c(ccc1Oc1ccc(cc1)OC)Oc1ccc(cc1)OC)c1c(ccc(c51)Oc1ccc(cc1)OC)Oc1ccc(cc1)OC)c1c(ccc(c41)Oc1ccc(cc1)OC)Oc1ccc(cc1)OC)c1c(ccc(c31)Oc1ccc(cc1)OC)Oc1ccc(cc1)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 15.9706 ± 0.0005 Å
• b: 25.3689 ± 0.0007 Å
• c: 19.9594 ± 0.0006 Å
• α: 90°
• β: 98.497 ± 0.001°
• γ: 90°
• Cell volume: 7997.9 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No