Information card for entry 2235600

Structure parameters

• Chemical name: Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(hexafluoridophosphate) acetonitrile monosolvate
• Formula: C44 H39 Cu F12 N7 P2
• Calculated formula: C44 H39 Cu F12 N7 P2
• SMILES: c1ccc2c(c(c3ccc[n]4c3c2[n]1[Cu]124([n]3cccc4c(c(c5ccc[n]1c5c34)C)C)[n]1cccc3c(c(c4ccc[n]2c4c13)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Tris(5,6-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(hexafluoridophosphate) acetonitrile monosolvate
• Authors of publication: Toledano-Magaña, Yanis; García-Ramos, Juan-Carlos; García-Manrique, Consuelo; Flores-Alamo, Marcos; Ruiz-Azuara, Lena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m987 - m988
• a: 9.8566 ± 0.0003 Å
• b: 19.9317 ± 0.0007 Å
• c: 22.1822 ± 0.0006 Å
• α: 90°
• β: 93.603 ± 0.003°
• γ: 90°
• Cell volume: 4349.3 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0654
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes