Information card for entry 2017693

Structure parameters

• Chemical name: 2-{1-[(4-fluoroanilino)methylidene]ethyl}pyridinium chloride
• Formula: C13 H13 Cl F N3
• Calculated formula: C13 H13 Cl F N3
• SMILES: [Cl-].N(/N=C(C)/c1[nH+]cccc1)c1ccc(F)cc1
• Title of publication: Structural comparison of three <i>N</i>-(4-halogenophenyl)-<i>N</i>'-[1-(2-pyridyl)ethylidene]hydrazine hydrochlorides
• Authors of publication: Heilmann-Brohl, Julia; Wagner, Matthias; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o364 - o368
• a: 6.8522 ± 0.0012 Å
• b: 11.5134 ± 0.0016 Å
• c: 15.856 ± 0.002 Å
• α: 90°
• β: 90.048 ± 0.016°
• γ: 90°
• Cell volume: 1250.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes