Information card for entry 7055750

Structure parameters

• Formula: C32 H23 N3 S
• Calculated formula: C32 H23 N3 S
• SMILES: s1c(c2cc(nc(c3ncccc3)c2)c2ccccc2)ccc1N(c1ccccc1)c1ccccc1
• Title of publication: Thiophene-based pyridine derivatives: synthesis, crystal structures, two-photon absorption properties and bio-imaging applications in the near-IR region
• Authors of publication: Xu, Shasha; Zhu, Yingzhong; Li, Rui; Su, Jian; Li, Shengli; Zhou, Hongping; Wu, Jieying; Tian, Yupeng
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8809
• a: 15.423 ± 0.005 Å
• b: 41.104 ± 0.005 Å
• c: 9.126 ± 0.005 Å
• α: 90 ± 0.005°
• β: 120.433 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4988 ± 3 ų
• Cell temperature: 327 ± 2 K
• Ambient diffraction temperature: 327 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No