Information card for entry 4038853

Structure parameters

• Formula: C93 H87 N4 O4
• Calculated formula: C93 H87 N4 O4
• Title of publication: Selective Convergence to Atropisomers of a Porphyrin Derivative Having Bulky Substituents at the Periphery.
• Authors of publication: Ishizuka, Tomoya; Tanaka, Shogo; Uchida, Sayaka; Wei, Lianyu; Kojima, Takahiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 19.334 ± 0.002 Å
• b: 15.9626 ± 0.0018 Å
• c: 24.978 ± 0.003 Å
• α: 90°
• β: 97.191 ± 0.001°
• γ: 90°
• Cell volume: 7648.1 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.142
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No