Information card for entry 4515920

Structure parameters

• Formula: C18 H6 Cu F8 N4
• Calculated formula: C18 H6 Cu F8 N4
• SMILES: C1=CN2c3c(c(c(c(c3[N]3[Cu]42[N](=C1)c1c(c(c(c(c1F)F)F)F)N4C=CC=3)F)F)F)F
• Title of publication: Structural and Electronic Effects Due to Fluorine Atoms on Dibenzotetraaza-Annulenes Complexes.
• Authors of publication: Pilia, Luca; Shuku, Yoshiaki; Dalgleish, Simon; Awaga, Kunio; Robertson, Neil
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 10074 - 10083
• a: 9.457 ± 0.006 Å
• b: 4.715 ± 0.003 Å
• c: 17.574 ± 0.011 Å
• α: 90°
• β: 100.787 ± 0.009°
• γ: 90°
• Cell volume: 769.8 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0627
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No