Information card for entry 7130661

Structure parameters

• Formula: C55 H35 B Cl F6 N5 Ni O3 S
• Calculated formula: C55 H35 B Cl F6 N5 Ni O3 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: 12.3536 ± 0.0004 Å
• b: 13.2407 ± 0.0004 Å
• c: 14.7731 ± 0.0005 Å
• α: 83.126 ± 0.003°
• β: 84.024 ± 0.003°
• γ: 81.561 ± 0.003°
• Cell volume: 2363.86 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.81063 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No