Information card for entry 4322436

Structure parameters

• Formula: C114 H108 Br15 Cu8 P6
• Calculated formula: C114 H108 Br15 Cu8 P6
• SMILES: [P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[Br]12[Cu]3([Br]4[Cu]5([Br]6[Cu]14(Br)[Cu]26([Br]35)Br)[Br][Cu]12[Br]3[Cu]4([Br]5[Cu]3([Br]1[Cu]5([Br]24)Br)Br)Br)Br.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The [Cu8Br15]6- Ion, A Crystal-Stabilized High-Symmetry Mixed-Valence Copper Complex with a Linear Halogen Bridge
• Authors of publication: Graham A. Bowmaker; Peter D. W. Boyd; Clifton E. F. Rickard; Marcia L. Scudder; Ian G. Dance
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5476 - 5477
• a: 23.0997 ± 0.0002 Å
• b: 23.0997 ± 0.0002 Å
• c: 23.0997 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12325.9 ± 0.18 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No