Information card for entry 7150609

Structure parameters

• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: n1nc(c2c3cccc4cccc(c2c1C)c34)C
• Title of publication: Diels‒Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives
• Authors of publication: Rahanyan, Nelli; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2082 - 2092
• a: 15.6806 ± 0.0012 Å
• b: 10.8157 ± 0.0009 Å
• c: 15.0851 ± 0.0013 Å
• α: 90°
• β: 118.174 ± 0.004°
• γ: 90°
• Cell volume: 2255.3 ± 0.3 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No