Information card for entry 4032322

Structure parameters

• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: c1ccc(cc1)c1cnc(nn1)c1ncccc1
• Title of publication: Alternative Route Toward Nitrones: Experimental and Theoretical Findings.
• Authors of publication: Safin, Damir A.; Mitoraj, Mariusz P.; Babashkina, Maria G.; Kubisiak, Piotr; Robeyns, Koen; Filinchuk, Yaroslav
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1666 - 1675
• a: 30.257 ± 0.002 Å
• b: 6.1188 ± 0.0004 Å
• c: 18.0108 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.269
• Residual factor for significantly intense reflections: 0.2165
• Weighted residual factors for significantly intense reflections: 0.4274
• Weighted residual factors for all reflections included in the refinement: 0.4573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No