Information card for entry 7226930

Structure parameters

• Chemical name: Mp-p1b-H24 {[1,2,3]Triazolo[1,5-a]quinoline}2, 4-I-F4-PhCOOH
• Formula: C27 H15 F4 I N6 O2
• Calculated formula: C27 H15 F4 I N6 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: 6.658 ± 0.0008 Å
• b: 9.8155 ± 0.0011 Å
• c: 10.4663 ± 0.0013 Å
• α: 65.256 ± 0.004°
• β: 79.993 ± 0.004°
• γ: 84.833 ± 0.004°
• Cell volume: 611.63 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No