Information card for entry 7226932

Structure parameters

• Chemical name: Mp-p1b-H28 [1,2,3]triazolo[1,5-a]pyridine, 1,2-diiodotetrafluorobenzene
• Formula: C12 H5 F4 I2 N3
• Calculated formula: C12 H5 F4 I2 N3
• 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: 8.1237 ± 0.0017 Å
• b: 7.1542 ± 0.0015 Å
• c: 12.318 ± 0.003 Å
• α: 90°
• β: 92.502 ± 0.007°
• γ: 90°
• Cell volume: 715.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No