Information card for entry 7150600

Structure parameters

• Formula: C24.5 H28 N4 O2.5
• Calculated formula: C24 H26 N4 O2
• SMILES: O=C(N)c1nnc(c2c1c1cc(cc3cc(cc2c13)C(C)(C)C)C(C)(C)C)C(=O)N
• 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: 15.718 ± 0.0007 Å
• b: 13.3493 ± 0.0006 Å
• c: 23.9219 ± 0.001 Å
• α: 90°
• β: 92.478 ± 0.002°
• γ: 90°
• Cell volume: 5014.7 ± 0.4 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No