Information card for entry 4341360

Structure parameters

• Formula: C28 H87 Ag6 Ba2 I11 O16 S14
• Calculated formula: C28 H87 Ag6 Ba2 I11 O16 S14
• SMILES: CS(C)=[O][Ba]12([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O](=S(C)C)[Ba]([O]1=S(C)C)([O]2=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O].CS(C)=O.CS(C)=O.[OH3+].I[Ag]12[I]3[Ag]4(I)[I]1[Ag]1([I]54[Ag]43[I]3[Ag]([I]214)(I)[I][Ag]53I)I
• Title of publication: Novel barium-organic incorporated iodometalates: do they have template properties for constructing rare heterotrimetallic hybrids?
• Authors of publication: Mishra, Shashank; Jeanneau, Erwann; Ledoux, Gilles; Daniele, Stéphane
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11721 - 11731
• a: 25.061 ± 0.001 Å
• b: 14.2632 ± 0.0008 Å
• c: 25.987 ± 0.002 Å
• α: 90°
• β: 103.035 ± 0.007°
• γ: 90°
• Cell volume: 9049.7 ± 1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No