Information card for entry 7226931

Structure parameters

• Chemical name: Mp-p1b-H29 [1,2,3]Triazolo[1,5-a]pyridine, 1,3,5-F3-2,4,6-I3-benzene
• Formula: C12 H5 F3 I3 N3
• Calculated formula: C12 H5 F3 I3 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: 9.3698 ± 0.0006 Å
• b: 13.7351 ± 0.0009 Å
• c: 12.2408 ± 0.0008 Å
• α: 90°
• β: 90.6496 ± 0.0015°
• γ: 90°
• Cell volume: 1575.23 ± 0.18 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: 0.0335
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No