Information card for entry 7156639

Structure parameters

• Formula: C98.25 H44.26 Cl0.77 F40 N8
• Calculated formula: C98.255 H44.255 Cl0.765 F40 N8
• Title of publication: Quadruply N-methylated octaphyrin: a helical macrocycle exhibiting chiroptical properties and dynamic conformation changes correlated with helical and inner N-methyl orientations.
• Authors of publication: Naito, Wakana; Urakawa, Kazuki; Sato, Ryuma; Shigeta, Yasuteru; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1163 - 1168
• a: 14.3847 ± 0.0006 Å
• b: 13.9665 ± 0.0005 Å
• c: 45.3662 ± 0.0017 Å
• α: 90°
• β: 95.994 ± 0.003°
• γ: 90°
• Cell volume: 9064.4 ± 0.6 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: 0.3086
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.78224 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No