Information card for entry 4341352

Structure parameters

• Formula: C22 H48 Ba Cu4 I6 O10
• Calculated formula: C22 H48 Ba Cu4 I6 O10
• SMILES: [O](=C(C)C)[Ba]123456([O]=C(C)C)([O](C)CC[O]1CC[O]2CC[O]3C)[O](C)CC[O]4CC[O]5CC[O]6C.[I]1[Cu]2345[I][Cu]6784[I][Cu]4137[I][Cu]584([I]2)[I]6
• 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: 17.793 ± 0.002 Å
• b: 15.172 ± 0.001 Å
• c: 17.927 ± 0.002 Å
• α: 90°
• β: 113.34 ± 0.01°
• γ: 90°
• Cell volume: 4443.5 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.1221
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.1602
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9898
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No