Information card for entry 8106631

Structure parameters

• Formula: C13 H10 F3 N3 O4
• Calculated formula: C13 H10 F3 N3 O4
• SMILES: FC(F)(F)c1n(ncc1C(=O)OCC)c1ccc(N(=O)=O)cc1
• Title of publication: The crystal structure of ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate, C13H10F3N3O4
• Authors of publication: Jaćimović, Željko K.; Kosović, Milica; Bogdanović, Goran A.; Novaković, Sladjana B.; Giester, Gerald; Bigović, Miljan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 4
• Pages of publication: 651 - 653
• a: 7.0524 ± 0.0014 Å
• b: 7.8044 ± 0.0016 Å
• c: 12.954 ± 0.003 Å
• α: 97.93 ± 0.03°
• β: 96.29 ± 0.03°
• γ: 100.11 ± 0.03°
• Cell volume: 688.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No