Information card for entry 7226927

Structure parameters

• Chemical name: Mp-p1b-H10 [1,2,3]Triazolo[1,5-a]quinoline
• Formula: C10 H7 N3
• Calculated formula: C10 H7 N3
• SMILES: n12nncc1ccc1ccccc21
• 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: 10.9465 ± 0.001 Å
• b: 8.6731 ± 0.0008 Å
• c: 50.527 ± 0.005 Å
• α: 90°
• β: 93.861 ± 0.004°
• γ: 90°
• Cell volume: 4786.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No