Information card for entry 4312797

Structure parameters

• Common name: [Cu(I)(dmp)2]PF6
• Chemical name: bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) hexafluorophasphate
• Formula: C28 H24 Cu F6 N4 P
• Calculated formula: C28 H24 Cu F6 N4 P
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 13.2144 ± 0.0004 Å
• b: 10.7139 ± 0.0003 Å
• c: 18.4938 ± 0.0005 Å
• α: 90°
• β: 92.449 ± 0.001°
• γ: 90°
• Cell volume: 2615.92 ± 0.13 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: 0.0583
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No