Information card for entry 4340530

Structure parameters

• Formula: C41 H36 Br Cu N2 O P2 S
• Calculated formula: C41 H36 Br Cu N2 O P2 S
• SMILES: [Cu](Br)([S]=C1NC(=CC(=O)N1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mono- and binuclear copper(i) complexes of thionucleotide analogues and their catalytic activity on the synthesis of dihydrofurans.
• Authors of publication: Charalampou, D. C.; Kourkoumelis, N.; Karanestora, S.; Hadjiarapoglou, L. P.; Dokorou, V.; Skoulika, S.; Owczarzak, A.; Kubicki, M.; Hadjikakou, S. K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8322 - 8333
• a: 24.766 ± 0.004 Å
• b: 10.94 ± 0.002 Å
• c: 54.536 ± 0.006 Å
• α: 90°
• β: 91.85 ± 0.02°
• γ: 90°
• Cell volume: 14768 ± 4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1817
• Residual factor for significantly intense reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.2868
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 2.462
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No