Information card for entry 7711928

Structure parameters

• Formula: C15 Cu3 F18 I3 N6
• Calculated formula: C15 Cu3 F18 I3 N6
• SMILES: Ic1c(n2[Cu][n]3n([Cu][n]4n([Cu][n]2c1C(F)(F)F)c(c(I)c4C(F)(F)F)C(F)(F)F)c(c(I)c3C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Relativistic Modulation of Supramolecular Halogen/Copper Interactions and Phosphorescence in Cu(I) Pyrazolate Cyclotrimers
• Authors of publication: Lu, Zhou; Vanga, Mukundam; Li, Shan; Adebanjo, Joseph; Patterson, Monika; Dias, Rasika; Omary, Mohammad
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.2314 ± 0.0005 Å
• b: 14.3123 ± 0.0007 Å
• c: 20.1811 ± 0.001 Å
• α: 90°
• β: 97.717 ± 0.002°
• γ: 90°
• Cell volume: 2642.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No