Information card for entry 7226924

Structure parameters

• Chemical name: Mp-p1B-H5 F5-I-benzene, [1,2,3]Triazolo[1,5-a]quinoline
• Formula: C16 H7 F5 I N3
• Calculated formula: C16 H7 F5 I N3
• SMILES: n12nncc1ccc1ccccc21.c1(I)c(F)c(F)c(F)c(F)c1F
• Title of publication: Impact and importance of electrostatic potential calculations for predicting structural patterns of hydrogen and halogen bonding
• Authors of publication: Perera, M. D.; Desper, J.; Sinha, A. S.; Aakeröy, C. B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8631
• a: 7.8304 ± 0.0009 Å
• b: 15.1834 ± 0.0018 Å
• c: 12.9152 ± 0.0015 Å
• α: 90°
• β: 103.176 ± 0.005°
• γ: 90°
• Cell volume: 1495.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No