Information card for entry 7007335

Structure parameters

• Formula: C47 H46 Cu O P3 S3
• Calculated formula: C47 H46 Cu O P3 S3
• SMILES: O(c1ccc(P2(=[S][Cu]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)S2)SC(C)(C)C)cc1)C
• 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: 11.4902 ± 0.0004 Å
• b: 13.0272 ± 0.0005 Å
• c: 15.6664 ± 0.0005 Å
• α: 74.107 ± 0.003°
• β: 71.686 ± 0.003°
• γ: 83.651 ± 0.003°
• Cell volume: 2140.38 ± 0.14 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: 0.0466
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No