Information card for entry 4033640

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• SMILES: C1(c2ccccc2/C(=C/C(=O)c2sccc2)N1)=N.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: 5.1907 ± 0.0011 Å
• b: 15.181 ± 0.003 Å
• c: 16.105 ± 0.003 Å
• α: 90°
• β: 95.153 ± 0.004°
• γ: 90°
• Cell volume: 1263.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No