Information card for entry 7062142

Structure parameters

• Formula: C13 H7 F3 N2 Se
• Calculated formula: C13 H7 F3 N2 Se
• SMILES: [Se]=C1N(C=C2N1C=CC=C2)c1c(F)cc(F)cc1F
• Title of publication: Electronic properties and supramolecular study of selenoureas with fluorinated-NHC ligands derived from imidazo[1,5-a]pyridines
• Authors of publication: Turcio-García, Luis Ángel; Valdés, Hugo; Arenaza-Corona, Antonino; Hernández-Ortega, Simón; Morales-Morales, David
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 2090 - 2095
• a: 7.2127 ± 0.0006 Å
• b: 7.3918 ± 0.0006 Å
• c: 12.6208 ± 0.0011 Å
• α: 89.679 ± 0.003°
• β: 84.022 ± 0.003°
• γ: 62.497 ± 0.003°
• Cell volume: 592.9 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No