Information card for entry 4035322

Structure parameters

• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: c1ccc(c2c(c(c(c3ccc[nH]3)[nH]2)C(=O)OCC)C(=O)OCC)[nH]1
• Title of publication: Gram-Scale Synthesis of a Bench-Stable 5,5″-Unsubstituted Terpyrrole.
• Authors of publication: Brewster, 2nd, James T; Zafar, Hadiqa; McVeigh, Matthew; Wight, Christopher D.; Anguera, Gonzalo; Steinbrück, Axel; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9568 - 9570
• a: 7.9251 ± 0.0007 Å
• b: 9.4318 ± 0.0009 Å
• c: 22.324 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1668.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No