Information card for entry 4312300

Structure parameters

• Formula: C44 H22 Cu F12 N5 O5 S
• Calculated formula: C44 H22 Cu F12 N5 O5 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-])c1cc2C(=O)c3c(C(=O)c2cc1)cccc3.N#CC
• 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: 27.0527 ± 0.0009 Å
• b: 10.5537 ± 0.0003 Å
• c: 28.2487 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8065.2 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No