Information card for entry 4028555

Structure parameters

• Formula: C42 H36 Cl3 N3 O S
• Calculated formula: C42 H36 Cl3 N3 O S
• SMILES: c1(c2ccc(cc2)N(c2ccccc2)c2ccccc2)ncc(c2ccc(cc2)N(c2ccccc2)c2ccccc2)s1.C(Cl)(Cl)Cl.CCO
• Title of publication: Asymmetrical/Symmetrical D-π-A/D-π-D Thiazole-Containing Aromatic Heterocyclic Fluorescent Compounds Having the Same Triphenylamino Chromophores
• Authors of publication: Tao Tao; Bin-Bin Ma; Yu-Xin Peng; Xiao-Xu Wang; Wei Huang; Xiao-Zeng You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8669 - 8679
• a: 10.02 ± 0.007 Å
• b: 10.25 ± 0.007 Å
• c: 18.583 ± 0.013 Å
• α: 78.568 ± 0.011°
• β: 87.828 ± 0.011°
• γ: 75.839 ± 0.012°
• Cell volume: 1814 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No