Information card for entry 7007334

Structure parameters

• Formula: C80 H78 Cu4 O2 P6 S6
• Calculated formula: C80 H78 Cu4 O2 P6 S6
• SMILES: C(C)(C)(C)OP12=[S][Cu]34([P](c5ccccc5)(c5ccccc5)c5ccccc5)[S]5P6(OC(C)(C)C)=[S][Cu]7([P](c8ccccc8)(c8ccccc8)c8ccccc8)([S]1[Cu]3([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]46)[S]2[Cu]57[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Metal thiophosphonates and related compounds: an emerging area of supramolecular coordination chemistry.
• Authors of publication: Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 26
• Pages of publication: 3257 - 3262
• a: 11.8442 ± 0.001 Å
• b: 13.4796 ± 0.0012 Å
• c: 13.6857 ± 0.0012 Å
• α: 101.538 ± 0.007°
• β: 101.47 ± 0.007°
• γ: 109.779 ± 0.006°
• Cell volume: 1928.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No