Information card for entry 7026309

Structure parameters

• Formula: C90 H78 Cu2 I2 N4 P4
• Calculated formula: C90 H78 Cu2 I2 N4 P4
• SMILES: c1ccc(c[n]1[Cu](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)NCc1ccc(CNc2ccc[n](c2)[Cu](I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Syntheses and structures of copper(I) complexes based on Cu(n)X(n) (X = Br and I; n = 1, 2 and 4) units and bis(pyridyl) ligands with longer flexible spacer.
• Authors of publication: Deng, Zhao-Peng; Qi, Hui-Ling; Huo, Li-Hua; Ng, Seik Weng; Zhao, Hui; Gao, Shan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10038 - 10050
• a: 13.212 ± 0.003 Å
• b: 21.848 ± 0.004 Å
• c: 14.014 ± 0.003 Å
• α: 90°
• β: 93.91 ± 0.03°
• γ: 90°
• Cell volume: 4035.8 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No