Information card for entry 7039542

Structure parameters

• Chemical name: (2,9-dimesityl-1,10-phenanthroline)(2,9-dimethyl-1,10-phenanthroline)copper(I) hexafluorophosphate
• Formula: C44 H40 Cu F6 N4 P
• Calculated formula: C44 H40 Cu F6 N4 P
• SMILES: [Cu]12([n]3c(c4c(C)cc(C)cc4C)ccc4ccc5ccc([n]1c5c34)c1c(C)cc(C)cc1C)[n]1c(C)ccc3ccc4ccc([n]2c4c13)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structure, ultrafast kinetics, and light-induced dynamics of CuHETPHEN chromophores.
• Authors of publication: Kohler, Lars; Hayes, Dugan; Hong, Jiyun; Carter, Tyler J.; Shelby, Megan L.; Fransted, Kelly A.; Chen, Lin X.; Mulfort, Karen L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9871 - 9883
• a: 13.3154 ± 0.0007 Å
• b: 21.425 ± 0.0011 Å
• c: 13.5787 ± 0.0007 Å
• α: 90°
• β: 99.9985 ± 0.0007°
• γ: 90°
• Cell volume: 3814.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No