Information card for entry 4033639

Structure parameters

• Formula: C18 H20 N2 O4
• Calculated formula: C18 H20 N2 O4
• SMILES: O=C(/C=C1\NC(=N)c2c1cccc2)c1ccc(OC)cc1.OC.O
• Title of publication: Development of a Class of Easily Scalable, Electron-Deficient, Core-Extended Benzo-Fused Azadipyrromethene Derivatives ("MB-DIPY").
• Authors of publication: Zatsikha, Yuriy V.; Shamova, Liliya I.; Blesener, Tanner S.; Kuzmin, Ilya A.; Germanov, Yaroslaw V.; Herbert, David E.; Nemykin, Victor N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 15.12 ± 0.04 Å
• b: 4.5 ± 0.012 Å
• c: 24.5 ± 0.05 Å
• α: 90°
• β: 106.85 ± 0.07°
• γ: 90°
• Cell volume: 1595 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2463
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No