Information card for entry 1560621

Structure parameters

• Formula: C56.08 H50 Cl12.16 N4 Ni Sb
• Calculated formula: C56.054 H50 Cl12.105 N4 Ni Sb0.9995
• Title of publication: Redox-induced reversible [2 + 2] cycloaddition of an etheno-fused diporphyrin
• Authors of publication: Miyagawa, Kazuya; Hisaki, Ichiro; Fukui, Norihito; Shinokubo, Hiroshi
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5224 - 5229
• a: 9.2156 ± 0.0002 Å
• b: 20.0257 ± 0.0006 Å
• c: 21.5606 ± 0.0006 Å
• α: 114.68 ± 0.003°
• β: 94.469 ± 0.002°
• γ: 98.787 ± 0.002°
• Cell volume: 3528.32 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.2397
• Residual factor for significantly intense reflections: 0.1965
• Weighted residual factors for significantly intense reflections: 0.5232
• Weighted residual factors for all reflections included in the refinement: 0.5915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No