Information card for entry 7112146

Structure parameters

• Formula: C108 H108 Ag4 Cd6 N4 O4 S16
• Calculated formula: C108 H108 Ag4 Cd6 N4 O4 S16
• SMILES: [Cd]123S4([Ag]56S7([Ag]8(S1([Ag]19S%10([Cd]7([S]([Cd]([S]8c7ccccc7)([S]1c1ccccc1)[O]=CN(C)C)c1ccccc1)[S]([Cd]([S]6c1ccccc1)([S]([Ag]4%10[S]([Cd]([S]3c1ccccc1)([S]9c1ccccc1)[O]=CN(C)C)c1ccccc1)c1ccccc1)[O]=CN(C)C)c1ccccc1)c1ccccc1)c1ccccc1)[S]([Cd]([S]2c1ccccc1)([S]5c1ccccc1)[O]=CN(C)C)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: A semiconducting microporous framework of Cd6Ag4(SPh)16 clusters interlinked using rigid and conjugated bipyridines
• Authors of publication: Chao Xu; Niklas Hedin; Hua-Tian Shi; Qian-Feng Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3710
• a: 20.4501 ± 0.0004 Å
• b: 16.8939 ± 0.0003 Å
• c: 36.0972 ± 0.0008 Å
• α: 90°
• β: 97.659 ± 0.001°
• γ: 90°
• Cell volume: 12359.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No