Information card for entry 7150611

Structure parameters

• Formula: C20 H16 N2 O4
• Calculated formula: C20 H16 N2 O4
• SMILES: c1(c2c3c(ccc4ccc(c(c2c(nn1)C(=O)OC)c34)C)C)C(=O)OC
• 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: 8.3958 ± 0.0002 Å
• b: 9.9699 ± 0.0002 Å
• c: 19.6247 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.69 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No