Information card for entry 7241741

Structure parameters

• Formula: C72 H52 Cd4 O22 S4
• Calculated formula: C72 H52 Cd4 O22 S4
• Title of publication: A nonlinear optical cadmium(ii)-based metal‒organic framework with chiral helical chains derived from an achiral bent dicarboxylate ligand
• Authors of publication: Hsu, Kai-Ting; Thanasekaran, Pounraj; Hsu, Ting-Wei; Su, Cing-Huei; Chang, Bor-Chen; Liu, Yen-Hsiang; Hung, Chen-Hsiung; Lu, Kuang-Lieh
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 824 - 830
• a: 14.329 ± 0.0009 Å
• b: 5.8217 ± 0.0004 Å
• c: 18.5725 ± 0.0012 Å
• α: 90°
• β: 93.903 ± 0.002°
• γ: 90°
• Cell volume: 1545.71 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No