Information card for entry 7055751

Structure parameters

• Formula: C31 H22 N4 S
• Calculated formula: C31 H22 N4 S
• SMILES: s1c(N(c2ccccc2)c2ccccc2)ccc1c1cc(nc(c1)c1ncccc1)c1ccccn1
• 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: 13.288 ± 0.005 Å
• b: 40.706 ± 0.005 Å
• c: 9.1 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.255 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4902 ± 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: 0.1353
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No