Information card for entry 4033643

Structure parameters

• Formula: C28 H16 N3 Na O2 S2
• Calculated formula: C28 H16 N3 Na O2 S2
• SMILES: c12c3ccccc3c3=CC(c4sccc4)=[O][Na]4([n]13)[n]1c(=N2)c2ccccc2c1C=C(O4)c1sccc1
• 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: 16.1874 ± 0.0009 Å
• b: 12.8827 ± 0.0007 Å
• c: 22.5755 ± 0.0012 Å
• α: 90°
• β: 90.0752 ± 0.0019°
• γ: 90°
• Cell volume: 4707.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No