Information card for entry 1516951

Structure parameters

• Formula: C106 H90 Cl4 Cu2 N2 O8 P6 S4
• Calculated formula: C106 H90 Cl4 Cu2 N2 O8 P6 S4
• SMILES: [Cu]1([S]=P(S1)(OCCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(C(=O)c(c31)cc2)CCOP1(=[S][Cu](S1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)c1ccc(OC)cc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Metal complexes of ditopic dithiophosphonate ligands built on a naphthalenediimide core
• Authors of publication: Radu F. Semeniuc; Robert R. Baum; Jedidiah J. Veach; Kraig A. Wheeler; Perry J. Pellechia
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 228 - 238
• a: 9.2045 ± 0.0001 Å
• b: 11.541 ± 0.0002 Å
• c: 23.4034 ± 0.0004 Å
• α: 85.15 ± 0.001°
• β: 89.605 ± 0.001°
• γ: 75.421 ± 0.001°
• Cell volume: 2397.19 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No