Information card for entry 1556831

Structure parameters

• Formula: C58 H54 Cd4 I8 N2 O4 S4
• Calculated formula: C58 H54 Cd4 I8 N2 O4 S4
• SMILES: c12ccccc1C[S]1Cc3ccccc3C[S]3Cc4ccccc4[O]4[Cd]513([I][Cd]136([I]5)[n]5c7cccc5COc5ccccc5C[S]6Cc5ccccc5C[S]3Cc3ccccc3[O]1C7)[n]1c(cccc1CO2)C4.[I]1[Cd]([I][Cd]1(I)I)(I)I
• Title of publication: Snapshot and crystallographic observations of kinetic and thermodynamic products for NO₂S₂ macrocyclic complexes.
• Authors of publication: Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: Pt 1
• Pages of publication: 45 - 53
• a: 11.66 ± 0.003 Å
• b: 12.147 ± 0.003 Å
• c: 12.585 ± 0.004 Å
• α: 75.142 ± 0.011°
• β: 87.056 ± 0.013°
• γ: 86.996 ± 0.013°
• Cell volume: 1719.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No