Information card for entry 1563422

Structure parameters

• Formula: C66 H42 F15 N7 O2
• Calculated formula: C66 H42 F15 N7 O2
• SMILES: C1(c2ccc(C(=c3[n-]c(=C(c4ccc(C(=c5ccc1n5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)cc3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)=O.c12c3c4cccc3[n+](c3c1c(ccc3)N(c1c2c(ccc1)N4CCC)CCC)CCC.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: 7.389 ± 0.002 Å
• b: 13.345 ± 0.004 Å
• c: 26.551 ± 0.008 Å
• α: 103.059 ± 0.004°
• β: 93.168 ± 0.004°
• γ: 93.947 ± 0.004°
• Cell volume: 2537.6 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7829 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No