Information card for entry 2241166

Structure parameters

• Chemical name: 4'-{[4-(2,2':6',2''-Terpyridyl)phenyl]ethinyl}biphen-4-yl-(2,2,5,5-tetramethyl-<i>N</i>-oxylpyrroline-3-yl)formate
• Formula: C59 H50 N4 O3
• Calculated formula: C59 H50 N4 O3
• SMILES: C1(C(=CC(C)(C)[N]1=O)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#Cc1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Crystal structure of 4'-{[4-(2,2':6',2''-terpyridyl)phenyl]ethynyl}biphen-4-yl-(2,2,5,5-tetramethyl-<i>N</i>-oxylpyrroline)-3-formate benzene 2.5 solvate
• Authors of publication: Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1245 - 1249
• a: 5.7578 ± 0.0001 Å
• b: 18.0559 ± 0.0004 Å
• c: 23.3716 ± 0.0006 Å
• α: 105.587 ± 0.0013°
• β: 93.7408 ± 0.0013°
• γ: 92.6002 ± 0.0014°
• Cell volume: 2330.41 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes