Information card for entry 7226928

Structure parameters

• Chemical name: Mp-p1b-H21 [1,2,3]Triazolo[1,5-a]quinoline, 2-F-PhCOOH
• Formula: C17 H12 F N3 O2
• Calculated formula: C17 H12 F N3 O2
• 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: 6.3976 ± 0.0015 Å
• b: 20.616 ± 0.005 Å
• c: 10.876 ± 0.003 Å
• α: 90°
• β: 98.126 ± 0.009°
• γ: 90°
• Cell volume: 1420.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No