Information card for entry 2240888

Structure parameters

• Chemical name: 4'-{4-[(2,2,5,5-Tetramethyl-<i>N</i>-oxyl-3-pyrrolin-3-yl)ethynyl]phenyl}-2,2':6',2''-terpyridine
• Formula: C31 H27 N4 O
• Calculated formula: C31 H27 N4 O
• SMILES: O=[N]1C(C(=CC1(C)C)C#Cc1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)(C)C
• Title of publication: The crystal structure of 4'-{4-[(2,2,5,5-tetramethyl-<i>N</i>-oxyl-3-pyrrolin-3-yl)ethynyl]phenyl}-2,2':6',2''-terpyridine
• Authors of publication: Meyer, Andreas; Wiecek, Jennifer; Schnakenburg, Gregor; Schiemann, Olav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 870 - 874
• a: 18.5666 ± 0.0008 Å
• b: 20.2009 ± 0.0009 Å
• c: 6.7749 ± 0.0002 Å
• α: 90°
• β: 92.743 ± 0.003°
• γ: 90°
• Cell volume: 2538.1 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1317
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes