Information card for entry 7226562

Structure parameters

• Common name: pfpatpy
• Chemical name: pfpatpy
• Formula: C23 H10 F5 N3
• Calculated formula: C23 H10 F5 N3
• SMILES: n1ccccc1c1nc(cc(c1)C#Cc1c(F)c(F)c(F)c(F)c1F)c1ncccc1
• Title of publication: Lattice interactions of terpyridines and their derivatives ‒ free terpyridines and their protonated forms
• Authors of publication: Lee, Young Hoon; Kim, Jee Young; Kim, Yang; Hayami, Shinya; Shin, Jong Won; Harrowfield, Jack; Stefankiewicz, Artur R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 8059
• a: 6.527 ± 0.0013 Å
• b: 7.903 ± 0.0016 Å
• c: 18.016 ± 0.004 Å
• α: 95.78 ± 0.03°
• β: 95.32 ± 0.03°
• γ: 94.15 ± 0.03°
• Cell volume: 917.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No