Information card for entry 7121497

Structure parameters

• Formula: C86 H30 N2 O52 S13.97 Zn12
• Calculated formula: C86 H30 N2 O51 S13.8852 Zn12
• Title of publication: Generation of thiyl radicals in a zinc(ii) porous coordination polymer by light-induced post-synthetic deprotection.
• Authors of publication: Kusaka, Shinpei; Matsuda, Ryotaro; Kitagawa, Susumu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 38
• Pages of publication: 4782 - 4785
• a: 23.5616 ± 0.0011 Å
• b: 10.817 ± 0.0004 Å
• c: 28.5728 ± 0.0009 Å
• α: 90°
• β: 90.096 ± 0.003°
• γ: 90°
• Cell volume: 7282.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.2637
• Weighted residual factors for all reflections included in the refinement: 0.3119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No