Information card for entry 4341354

Structure parameters

• Formula: C20 H44 Ba Cu2 I4 O10
• Calculated formula: C20 H44 Ba Cu2 I4 O10
• SMILES: [Ba]12345678([O](C)CC[O]1CC[O]2CC[O]3CC[O]4C)[O](C)CC[O]5CC[O]6CC[O]7CC[O]8C.I[Cu]12[I][Cu]2(I)[I]1
• 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: 10.9605 ± 0.0006 Å
• b: 13.4534 ± 0.0007 Å
• c: 13.4631 ± 0.0007 Å
• α: 89.678 ± 0.004°
• β: 89.152 ± 0.004°
• γ: 89.445 ± 0.004°
• Cell volume: 1984.87 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections: 0.2262
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9846
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No