Information card for entry 7157552

Structure parameters

• Formula: C55 H33 Cl3 F15 N5 O
• Calculated formula: C55 H33 Cl3 F15 N5 O
• 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: 13.2433 ± 0.0003 Å
• b: 13.7134 ± 0.0003 Å
• c: 15.7312 ± 0.0004 Å
• α: 70.848 ± 0.001°
• β: 80.596 ± 0.001°
• γ: 66.09 ± 0.001°
• Cell volume: 2465.69 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No