Information card for entry 7044316

Structure parameters

• Chemical name: (2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(1,10-phenanthroline)-copper hexafluorophosphate dichloromethane solvate
• Formula: C55 H62 Cl2 Cu F6 N4 P
• Calculated formula: C55 H62 Cl2 Cu F6 N4 P
• SMILES: [Cu]12([n]3c4c5[n]1c(c1c(C(C)C)cc(C(C)C)cc1C(C)C)ccc5ccc4ccc3c1c(cc(cc1C(C)C)C(C)C)C(C)C)[n]1c3c4[n]2cccc4ccc3ccc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand
• Authors of publication: Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan; Chen, Lin X.; Mulfort, Karen L.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.2043 ± 0.0008 Å
• b: 22.7956 ± 0.0014 Å
• c: 18.6567 ± 0.0012 Å
• α: 90°
• β: 93.2555 ± 0.0009°
• γ: 90°
• Cell volume: 5182 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No