Information card for entry 4514906

Structure parameters

• Formula: C13 H9 F N2
• Calculated formula: C13 H9 F N2
• SMILES: Fc1c(c2[nH]c3c(n2)cccc3)cccc1
• Title of publication: Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.
• Authors of publication: Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 389 - 399
• a: 29.608 ± 0.003 Å
• b: 7.135 ± 0.0009 Å
• c: 10.0478 ± 0.0011 Å
• α: 90°
• β: 90 ± 0.004°
• γ: 90°
• Cell volume: 2122.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No