Information card for entry 2200172

Structure parameters

• Chemical name: 1-(2-Pyridyl)-8H-pyrrolo[2,1-c]-s-triazolo[4,3-a][1,4]benzodiazepinium chloride
• Formula: C18 H14 Cl N5
• Calculated formula: C18 H14 Cl N5
• SMILES: [Cl-].c1ccc2c3[nH+]nc(c4ncccc4)[n]3c3ccccc3Cn12
• Title of publication: 1-(2-Pyridyl)-8<i>H</i>-pyrrolo[2,1-<i>c</i>]-<i>s</i>-triazolo[4,3-<i>a</i>][1,4]benzodiazepinium chloride
• Authors of publication: Kubicki, Maciej; Codding, Penelope W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o122 - o124
• a: 8.7856 ± 0.0005 Å
• b: 8.2058 ± 0.0005 Å
• c: 22.99 ± 0.002 Å
• α: 90°
• β: 95.513 ± 0.006°
• γ: 90°
• Cell volume: 1649.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No