Information card for entry 1563417

Structure parameters

• Formula: C38.99 H13.02 Cl0.68 F15 N4 O
• Calculated formula: C38.995 H13.021 Cl0.6765 F15 N4 O
• Title of publication: Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
• Authors of publication: Sasano, Yoshifumi; Maeda, Hiromitsu; Tanaka, Hiroki; Haketa, Yohei; Kobayashi, Yoichi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Morimoto, Tatsuki; Yasuda, Nobuhiro; Sato, Ryuma; Shigeta, Yasuteru
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.734 ± 0.002 Å
• b: 15.683 ± 0.003 Å
• c: 18.431 ± 0.003 Å
• α: 84.631 ± 0.003°
• β: 80.158 ± 0.003°
• γ: 81.477 ± 0.003°
• Cell volume: 3296.8 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.1208
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.7829 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No