Information card for entry 4348769

Structure parameters

• Formula: C18 H22 Br2 Cd N2 O2 S2
• Calculated formula: C18 H22 Br2 Cd N2 O2 S2
• SMILES: [Cd]1234(Br)(Br)[n]5c6cccc5C[O]3CCSCc3[n]1c(C[S]4CC[O]2C6)ccc3
• Title of publication: Group 12 Metal Complexes of an 18-Membered N₂O₂S₂ Macrocycle Incorporating Two Pyridines: First Examples of an Infinite Mercury(I) Complex and a Dumbbell-Shaped Heteronuclear Complex with a Macrocyclic Ligand.
• Authors of publication: Seo, Sujin; Ju, Huiyeong; Kim, Seulgi; Park, In-Hyeok; Lee, Eunji; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11028 - 11039
• a: 13.5381 ± 0.0002 Å
• b: 11.2786 ± 0.0001 Å
• c: 14.3054 ± 0.0002 Å
• α: 90°
• β: 104.095 ± 0.001°
• γ: 90°
• Cell volume: 2118.54 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No