Information card for entry 4033645

Structure parameters

• Formula: C34 H26.5 N3 O8 S2 Zn
• Calculated formula: C34 H26.5 N3 O8 S2 Zn
• SMILES: C12c3ccccc3C3=CC(c4cccs4)=[O][Zn]4([N]=23)([N]2C(c3ccccc3C=2C=C(c2sccc2)O4)=N1)OC(=O)C.C(=O)(C)O.CC(=O)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: 12.2258 ± 0.0006 Å
• b: 18.041 ± 0.0009 Å
• c: 14.4701 ± 0.0008 Å
• α: 90°
• β: 93.302 ± 0.002°
• γ: 90°
• Cell volume: 3186.3 ± 0.3 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: 0.0693
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No