Information card for entry 1516789

Structure parameters

• Formula: C47 H37 N5 O4
• Calculated formula: C47 H37 N5 O4
• SMILES: o1c2cnc(cc2cc1c1ccc(nc1)c1ncc(cc1)c1c(cc(OC)cc1C)C)c1nc(ccc1)c1ncc2oc(cc2c1)c1c(cc(OC)cc1C)C
• Title of publication: Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
• Authors of publication: Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4317
• a: 32.6617 ± 0.0014 Å
• b: 8.8705 ± 0.0003 Å
• c: 25.8704 ± 0.0009 Å
• α: 90°
• β: 93.738 ± 0.004°
• γ: 90°
• Cell volume: 7479.4 ± 0.5 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No