Information card for entry 1516784

Structure parameters

• Formula: C51 H45 N5 O6
• Calculated formula: C51 H45 N5 O6
• SMILES: O(c1cc(c(c2ccc(nc2)c2ncc(C#Cc3c(OCOC)cnc(c3)c3nc(ccc3)c3ncc(OCOC)c(c3)C#Cc3c(cc(OC)cc3C)C)cc2)c(c1)C)C)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: 11.64397 ± 0.00005 Å
• b: 24.31232 ± 0.00011 Å
• c: 15.4118 ± 0.00006 Å
• α: 90°
• β: 104.526 ± 0.0004°
• γ: 90°
• Cell volume: 4223.49 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No