Information card for entry 1506405

Structure parameters

• Formula: C49 H39 B Cu F4 N3 P2
• Calculated formula: C49 H39 B Cu F4 N3 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c3[n]1cccc3)cnc1ccccc21.[B](F)(F)(F)[F-]
• Title of publication: Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory.
• Authors of publication: Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 39
• Pages of publication: 8826 - 8833
• a: 10.764 ± 0.002 Å
• b: 12.387 ± 0.002 Å
• c: 16.56 ± 0.003 Å
• α: 87.73 ± 0.03°
• β: 76.22 ± 0.03°
• γ: 80.64 ± 0.03°
• Cell volume: 2115.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No