Information card for entry 1563421

Structure parameters

• Formula: C54 H44 F15 N5 O Pt
• Calculated formula: C54 H44 F15 N5 O Pt
• SMILES: C1(c2ccc3C(=c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Pt](n67)(n45)n23)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
• 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: 8.1911 ± 0.0016 Å
• b: 22.065 ± 0.004 Å
• c: 25.559 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4619.4 ± 1.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.7829 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No