Information card for entry 1558473

Structure parameters

• Formula: C48 H38 N4
• Calculated formula: C48 H37.48 N4
• 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: 14.3901 ± 0.0005 Å
• b: 8.4196 ± 0.0003 Å
• c: 15.7484 ± 0.0006 Å
• α: 90°
• β: 95.333 ± 0.003°
• γ: 90°
• Cell volume: 1899.8 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No