Information card for entry 2238899

Structure parameters

• Chemical name: Diethyl [4-(2,2':6',2''-terpyridine-4'-yl)phenyl]phosphonate
• Formula: C25 H24 N3 O3 P
• Calculated formula: C25 H24 N3 O3 P
• SMILES: P(=O)(OCC)(OCC)c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1
• Title of publication: Diethyl [4-(2,2':6',2''-terpyridine-4'-yl)phenyl]phosphonate
• Authors of publication: Chyba, Jan; Necas, Marek; Pinkas, Jiri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1824
• a: 12.529 ± 0.0004 Å
• b: 13.0264 ± 0.0004 Å
• c: 14.5681 ± 0.0005 Å
• α: 90°
• β: 111.674 ± 0.003°
• γ: 90°
• Cell volume: 2209.53 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No