Information card for entry 7218218

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C51 H51 N3 O13
• Calculated formula: C51 H51 N3 O13
• SMILES: Oc1c(O)c(O)c2cc1C(c1cc(c(O)c(O)c1O)C(c1cc(c(O)c(O)c1O)C(c1cc(C2CC)c(O)c(O)c1O)CC)CC)CC.c1c(N/N=C2\C(=O)C=Cc3c2cccc3)nccc1
• Title of publication: Cocrystallization of pyrogallol[4]arenes with 1-(2-pyridylazo)-2-naphthol
• Authors of publication: Pfeiffer, Constance R.; Fowler, Drew A.; Teat, Simon; Atwood, Jerry L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10760
• a: 15.986 ± 0.003 Å
• b: 13.95 ± 0.003 Å
• c: 19.675 ± 0.004 Å
• α: 90°
• β: 99.924 ± 0.003°
• γ: 90°
• Cell volume: 4322 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No