Information card for entry 4033641

Structure parameters

• Formula: C14 H9 N O2 S
• Calculated formula: C14 H9 N O2 S
• SMILES: s1c(ccc1)C(=O)/C=C/1NC(=O)c2c1cccc2
• 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: 13.0608 ± 0.0006 Å
• b: 7.6252 ± 0.0004 Å
• c: 23.3828 ± 0.0012 Å
• α: 90°
• β: 102.587 ± 0.002°
• γ: 90°
• Cell volume: 2272.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No