Information card for entry 4001558

Structure parameters

• Formula: C48.5 H46.5 Cl1.5 F9 La N2 O10 S3
• Calculated formula: C48.5 H46.5 Cl1.5 F9 La N2 O10 S3
• SMILES: ClC(Cl)Cl.CCCC[NH+]=Cc1ccc(cc1O[La]123([O]=C(C=C(O3)c3cccs3)C(F)(F)F)([O]=C(C=C(O2)c2cccs2)C(F)(F)F)([O]=C(C=C(O1)c1cccs1)C(F)(F)F)Oc1cc(OC)ccc1C=[NH+]CCCC)OC
• Title of publication: Lanthanide-Containing Metallomesogens with Low Transition Temperatures
• Authors of publication: Yang, Yuetao; Driesen, Kris; Nockemann, Peter; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3698
• a: 12.7129 ± 0.0012 Å
• b: 19.784 ± 0.003 Å
• c: 22.611 ± 0.002 Å
• α: 103.268 ± 0.006°
• β: 97.491 ± 0.004°
• γ: 102.145 ± 0.01°
• Cell volume: 5315 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No