Information card for entry 1556832

Structure parameters

• Formula: C116 H106 Cd8 I16 N4 O8 S8
• Calculated formula: C116 H106 Cd8 I16 N4 O8 S8
• SMILES: [I]1[Cd]234([I][Cd]5671[n]1c8cccc1C[O]5c1ccccc1C[S]7Cc1ccccc1C[S]6Cc1ccccc1OC8)[n]1c5COc6c(C[S]3Cc3ccccc3C[S]4Cc3c(cccc3)[O]2Cc1ccc5)cccc6.I[Cd]123[n]4c5cccc4C[O]1c1ccccc1C[S]3Cc1ccccc1C[S]2Cc1ccccc1OC5.I[Cd]1(I)[I][Cd]([I]1)(I)I.I[Cd]123[n]4c5cccc4C[O]1c1ccccc1C[S]3Cc1ccccc1C[S]2Cc1ccccc1OC5.I[Cd]1(I)[I][Cd]([I]1)(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: 11.3166 ± 0.0011 Å
• b: 13.4404 ± 0.0015 Å
• c: 24.586 ± 0.002 Å
• α: 86.655 ± 0.007°
• β: 89.396 ± 0.006°
• γ: 78.371 ± 0.007°
• Cell volume: 3656.5 ± 0.6 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 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: 0.2147
• Residual factor for significantly intense reflections: 0.1848
• Weighted residual factors for significantly intense reflections: 0.4191
• Weighted residual factors for all reflections included in the refinement: 0.4304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No