Information card for entry 1558474

Structure parameters

• Formula: C44 H32 N4 O
• Calculated formula: C44 H32 N4 O
• Title of publication: NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.
• Authors of publication: Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• a: 8.7618 ± 0.0008 Å
• b: 13.5724 ± 0.0011 Å
• c: 14.6798 ± 0.001 Å
• α: 74.067 ± 0.003°
• β: 85.926 ± 0.002°
• γ: 73.962 ± 0.002°
• Cell volume: 1613.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1619
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No