Information card for entry 1558471

Structure parameters

• Formula: C45 H31 Cl3 N4
• Calculated formula: C45 H31 Cl3 N4
• SMILES: ClC(Cl)Cl.[nH]1c2ccc1C(=c1nc(cc1)C(=c1[nH]c(cc1)=C(c1ncc(c1)=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 9.6121 ± 0.0006 Å
• b: 14.2479 ± 0.0007 Å
• c: 14.6368 ± 0.001 Å
• α: 107.63 ± 0.003°
• β: 101.505 ± 0.003°
• γ: 97.424 ± 0.002°
• Cell volume: 1833 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No