Information card for entry 2204753

Structure parameters

• Chemical name: 4,4'-bis[(2,2':6',2''-terpyridin-4-yl)ethynyl]-2,2'- (3,6,9-trioxaundecane-1,11-diyldioxy)-1,1'-biphenyl ethyl acetate solvate
• Formula: C58 H50 N6 O7
• Calculated formula: C58 H50 N6 O7
• SMILES: O1c2c(ccc(C#Cc3cc(nc(c3)c3ncccc3)c3ncccc3)c2)c2c(OCCOCCOCCOCC1)cc(cc2)C#Cc1cc(nc(c1)c1ncccc1)c1ncccc1.O=C(OCC)C
• Title of publication: A sterically constrained bis(2,2':6',2''-terpyridine) ligand
• Authors of publication: Benniston, Andrew C.; Clegg, William; Harrington, Ross W.; Li, Peiyi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2452 - o2454
• a: 8.5942 ± 0.0012 Å
• b: 42.288 ± 0.006 Å
• c: 13.8795 ± 0.0019 Å
• α: 90°
• β: 101.839 ± 0.003°
• γ: 90°
• Cell volume: 4936.9 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.6948 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes