Information card for entry 4132531

Structure parameters

• Formula: C661.53 H697.2 Cl25.75 N36.45 Ni8
• Calculated formula: C661.536 H697.198 Cl25.756 N36.44 Ni8
• Title of publication: X-Shaped Cyclobutane-Linked Tetraporphyrins through a Thermal [2+2] Cycloaddition of Etheno-Fused Diporphyrins.
• Authors of publication: Nagai, Tomohiro; Takiguchi, Asahi; Ueda, Masayuki; Oda, Kazuma; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8392 - 8395
• a: 25.7724 ± 0.0008 Å
• b: 36.8812 ± 0.0009 Å
• c: 30.7405 ± 0.0007 Å
• α: 90°
• β: 96.752 ± 0.002°
• γ: 90°
• Cell volume: 29016.7 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2203
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No