Information card for entry 4038858

Structure parameters

• Formula: C86 H81 Cl3 N4 O5 Zn
• Calculated formula: C86 H81 Cl3 N4 O5 Zn
• 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: 15.3192 ± 0.0015 Å
• b: 16.6129 ± 0.0017 Å
• c: 17.287 ± 0.0017 Å
• α: 92.847 ± 0.001°
• β: 100.839 ± 0.001°
• γ: 108.55 ± 0.001°
• Cell volume: 4068.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No