Information card for entry 7243531

Structure parameters

• Formula: C18 H17 F2 N3
• Calculated formula: C18 H17 F2 N3
• SMILES: Fc1c(N2[C]N(N=C2c2ccccc2)C(C)(C)C)ccc(F)c1
• Title of publication: Halogen-containing heteroaromatic carbenes of the 1,2,4-triazole series and their transformations
• Authors of publication: Glinyanaya, Nataliya V.; Rayenko, Gennady F.; Korotkikh, Nikolai I.; Rusanov, Eduard B.; Ryabitsky, Alexey B.; Shvaika, Oles P.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 49
• Pages of publication: 30841 - 30848
• a: 5.4869 ± 0.0003 Å
• b: 10.1446 ± 0.0006 Å
• c: 14.6445 ± 0.0008 Å
• α: 101.552 ± 0.004°
• β: 93.625 ± 0.004°
• γ: 93.431 ± 0.004°
• Cell volume: 794.84 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No