Information card for entry 4312297

Structure parameters

• Formula: C29 H12 Cu F15 N4 O3 S
• Calculated formula: C29 H12 Cu F15 N4 O3 S
• SMILES: [Cu]12([n]3c(ccc4ccc5ccc([n]1c5c34)C(F)(F)F)C(F)(F)F)[n]1c(ccc3ccc4ccc([n]2c4c13)C(F)(F)F)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cu(I)(2,9-Bis(trifluoromethyl)-1,10-phenanthroline)2+ Complexes: Correlation between Solid-State Structure and Photoluminescent Properties
• Authors of publication: Andrey Yu. Kovalevsky; Milan Gembicky; Philip Coppens
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8282 - 8289
• a: 16.0114 ± 0.0005 Å
• b: 14.0099 ± 0.0004 Å
• c: 14.5051 ± 0.0004 Å
• α: 90°
• β: 113.565 ± 0.001°
• γ: 90°
• Cell volume: 2982.42 ± 0.15 ų
• Cell temperature: 456 ± 2 K
• Ambient diffraction temperature: 456 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No