Information card for entry 7218977

Structure parameters

• Formula: C21 H15 Cl3 N4 S
• Calculated formula: C21 H15 Cl3 N4 S
• SMILES: c1ccc2c3c(c4cccnc4c2n1)nc(c1cccs1)n3CC=C.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: 9.1564 ± 0.0005 Å
• b: 10.8019 ± 0.0006 Å
• c: 12.548 ± 0.0006 Å
• α: 72.798 ± 0.001°
• β: 69.284 ± 0.001°
• γ: 67.728 ± 0.001°
• Cell volume: 1055.33 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No