Information card for entry 1550826

Structure parameters

• Chemical name: Cy-3Amide-7
• Formula: C40 H34 Cl3 N3 O9
• Calculated formula: C40 H34 Cl3 N3 O9
• SMILES: ClC(Cl)Cl.o1c2cc3N(C(=O)c4cc5c(oc4=O)cc(N(C(=O)c4cc6c(oc4=O)cc(N(C(=O)c(cc2cc3C)c1=O)CC)c(c6)C)CC)c(c5)C)CC
• Title of publication: The synthesis and photophysical properties of tris-coumarins.
• Authors of publication: Kielesiński, Łukasz; Morawski, Olaf W.; Sobolewski, Andrzej L.; Gryko, Daniel T.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 8314 - 8325
• a: 12.7636 ± 0.0003 Å
• b: 13.1274 ± 0.0003 Å
• c: 14.2142 ± 0.0003 Å
• α: 81.027 ± 0.002°
• β: 74.327 ± 0.002°
• γ: 61.269 ± 0.001°
• Cell volume: 2009.81 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2579
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No