Information card for entry 2207633

Structure parameters

• Chemical name: Ethyl 5,5''-dimethyl-2,2';6',2''terpyridine-4'-carboxylate
• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: n1c(cc(cc1c1ncc(cc1)C)C(=O)OCC)c1ncc(cc1)C
• Title of publication: Ethyl 5,5''-dimethyl-2,2';6',2''-terpyridine-4'-carboxylate
• Authors of publication: Guido Kickelbick; Richard Hoogenboom; Ulrich S. Schubert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4322 - o4324
• a: 9.0892 ± 0.0005 Å
• b: 11.878 ± 0.0006 Å
• c: 15.8131 ± 0.0008 Å
• α: 90°
• β: 97.975 ± 0.001°
• γ: 90°
• Cell volume: 1690.7 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes