Information card for entry 7130660

Structure parameters

• Formula: C48 H36 Cl N3 Ni O S
• Calculated formula: C48 H36 Cl N3 Ni O S
• Title of publication: Ion-pairing assemblies of heteroporphyrin-based π-electronic cation with various counteranions.
• Authors of publication: Fujita, Masaki; Haketa, Yohei; Tanaka, Hiroki; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 71
• Pages of publication: 9870 - 9873
• a: 14.864 ± 0.003 Å
• b: 23.185 ± 0.004 Å
• c: 21.949 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7564 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.4125 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No