Information card for entry 4312801

Structure parameters

• Common name: [Cu(I)(dmp)2]Tos
• Chemical name: bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) p-tosylate
• Formula: C35 H31 Cu N4 O3 S
• Calculated formula: C35 H31 Cu N4 O3 S
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Solid-State Structure Dependence of the Molecular Distortion and Spectroscopic Properties of the Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) Ion
• Authors of publication: Andrey Yu. Kovalevsky; Milan Gembicky; Irina V. Novozhilova; Philip Coppens
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8794 - 8802
• a: 12.6875 ± 0.0004 Å
• b: 12.1292 ± 0.0004 Å
• c: 19.6593 ± 0.0007 Å
• α: 90°
• β: 100.835 ± 0.001°
• γ: 90°
• Cell volume: 2971.42 ± 0.17 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No