Information card for entry 7218982

Structure parameters

• Formula: C40 H32 Cl3 N5 S
• Calculated formula: C40 H32 Cl3 N5 S
• SMILES: c1ccc2c3c(c4cccnc4c2n1)nc(c1ccc(c2ccc(cc2)N(c2ccccc2)c2ccccc2)s1)n3CCCC.C(Cl)(Cl)Cl
• Title of publication: Simultaneous enhancement of fluorescence and solubility by N-alkylation and functionalization of 2-(2-thienyl)imidazo[4,5-f][1,10]-phenanthroline with heterocyclic bridges
• Authors of publication: Peng, Yu-Xin; Wang, Na; Dai, Yuan; Hu, Bin; Ma, Bin Bin; Huang, Wei
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 21.9934 ± 0.0017 Å
• b: 9.0584 ± 0.0007 Å
• c: 19.52 ± 0.0015 Å
• α: 90°
• β: 112.815 ± 0.001°
• γ: 90°
• Cell volume: 3584.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1288
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No