Information card for entry 7157553

Structure parameters

• Formula: C48 H24 Cl6 F15 N5 O
• Calculated formula: C48 H24 Cl6 F15 N5 O
• SMILES: c12c(c(c(C(=c3ccc([nH]3)=C(c3ccc([nH+]3)=C(c3c(c(c([nH]3)c3c([O-])ccc1n3)C)C)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[nH]2)C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Deprotection of a benzyl unit induces a 22π aromatic macrocycle of 3-oxypyripentaphyrin(0.1.1.1.0) with strong NIR absorption.
• Authors of publication: Mori, Daiki; Yoneda, Tomoki; Suzuki, Masaaki; Hoshino, Tyuji; Neya, Saburo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5334 - 5338
• a: 12.2776 ± 0.0003 Å
• b: 13.0559 ± 0.0003 Å
• c: 16.5083 ± 0.0004 Å
• α: 105.241 ± 0.001°
• β: 110.613 ± 0.001°
• γ: 98.939 ± 0.002°
• Cell volume: 2297.85 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No