Information card for entry 2018970

Structure parameters

• Chemical name: 2,2,6,6-Tetramethyl-4-oxopiperidinium hexafluorophosphate‒2-(pyridin-2-yl)-1,10-phenanthroline
• Formula: C26 H29 F6 N4 O P
• Calculated formula: C26 H29 F6 N4 O P
• SMILES: n1cccc2c1c1nc(ccc1cc2)c1ncccc1.O=C1CC([NH2+]C(C1)(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: X-ray and synchrotron diffraction studies of 2-(pyridin-2-yl)-1,10-phenanthroline in the role of ligand for two copper polymorphs or hydrogen bonded with 2,2,6,6-tetramethyl-4-oxopiperidinium hexafluorophosphate
• Authors of publication: Krause, Jeanette A.; Zhao, Daoli; Chatterjee, Sayandev; Yeung, Bonnie M.; Connick, William B.; Collins, Sibrina N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 498 - 502
• a: 8.1051 ± 0.001 Å
• b: 21.714 ± 0.003 Å
• c: 14.4087 ± 0.0019 Å
• α: 90°
• β: 96.337 ± 0.003°
• γ: 90°
• Cell volume: 2520.4 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes