Information card for entry 4312803

Structure parameters

• Common name: [Cu(I)(dmp)2]AQSO3x0.5H2O
• Chemical name: bis-(2,9-dimethyl-1,10-phenanthroline)copper(I) 9,10-anthraquinone-2-sulfonate water semi-solvate
• Formula: C42 H32 Cu N4 O5.5 S
• Calculated formula: C42 H32 Cu N4 O5.5 S
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C)C)[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.S(=O)(=O)([O-])c1cc2C(=O)c3c(C(=O)c2cc1)cccc3.O
• 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: 13.6845 ± 0.0008 Å
• b: 14.3426 ± 0.0009 Å
• c: 18.5853 ± 0.0011 Å
• α: 89.07 ± 0.003°
• β: 71.368 ± 0.002°
• γ: 78.308 ± 0.002°
• Cell volume: 3380.2 ± 0.4 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No