Information card for entry 7150606

Structure parameters

• Formula: C24 H14 N4
• Calculated formula: C24 H14 N4
• SMILES: c1(c2c3cccc4c3c(c2c(nn1)c1ccccn1)ccc4)c1ccccn1
• 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: 21.423 ± 0.0005 Å
• b: 10.0153 ± 0.0003 Å
• c: 7.9227 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699.88 ± 0.09 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No