Information card for entry 4518590

Structure parameters

• Formula: C8 H10 F N O2
• Calculated formula: C8 H10 F N O2
• Title of publication: Practical Synthesis and Application of Halogen-Doped Pyrrole Building Blocks
• Authors of publication: Cotman, Andrej Emanuel; Guérin, Thomas; Kovačević, Ivana; Benedetto Tiz, Davide; Durcik, Martina; Fulgheri, Federica; Možina, Štefan; Secci, Daniela; Sterle, Maša; Ilaš, Janez; Zega, Anamarija; Zidar, Nace; Mašič, Lucija Peterlin; Tomašič, Tihomir; Leroux, Frédéric R.; Hanquet, Gilles; Kikelj, Danijel
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 7.9582 ± 0.0011 Å
• b: 9.7232 ± 0.0013 Å
• c: 11.9573 ± 0.0015 Å
• α: 69.282 ± 0.005°
• β: 78.205 ± 0.005°
• γ: 74.208 ± 0.005°
• Cell volume: 826.72 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No