Information card for entry 2213523

Structure parameters

• Chemical name: 3-(2,2';6',2''-Terpyridin-4'-yloxy)propyl toluene-4-sulfonate
• Formula: C25 H23 N3 O4 S
• Calculated formula: C25 H23 N3 O4 S
• SMILES: n1c(cc(cc1c1ncccc1)OCCCOS(=O)(=O)c1ccc(cc1)C)c1ncccc1
• Title of publication: 3-(2,2':6',2''-Terpyridin-4'-yloxy)propyl toluene-4-sulfonate
• Authors of publication: Hoogenboom, Richard; Nakahashi, Akiko; Kickelbick, Guido; Chujo, Yoshiki; Schubert, Ulrich S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2311 - o2313
• a: 16.737 ± 0.0016 Å
• b: 7.8191 ± 0.0008 Å
• c: 18.3486 ± 0.0018 Å
• α: 90°
• β: 109.217 ± 0.002°
• γ: 90°
• Cell volume: 2267.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes