Information card for entry 7218978

Structure parameters

• Formula: C21 H18 N4 S
• Calculated formula: C21 H18 N4 S
• SMILES: c1ccc2c3c(c4cccnc4c2n1)nc(c1cccs1)n3CCCC
• 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: 9.7125 ± 0.0019 Å
• b: 9.9228 ± 0.0019 Å
• c: 11.205 ± 0.002 Å
• α: 114.272 ± 0.002°
• β: 109.02 ± 0.003°
• γ: 97.147 ± 0.003°
• Cell volume: 887.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No