Information card for entry 7218216

Structure parameters

• Common name: C-ethylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C67 H66 N6 O15
• Calculated formula: C67 H66 N6 O15
• SMILES: Oc1c(O)c(O)c2C(c3c(O)c(O)c(O)c(c3)C(c3cc(c(O)c(O)c3O)C(c3cc(c(O)c(O)c3O)C(c1c2)CC)CC)CC)CC.N(/N=C/1C(=O)C=Cc2c1cccc2)c1ncccc1.O=C1C(=N\Nc2ccccn2)/c2c(C=C1)cccc2.CO
• 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: 12.6468 ± 0.0016 Å
• b: 15.636 ± 0.002 Å
• c: 16.887 ± 0.002 Å
• α: 64.978 ± 0.002°
• β: 81.891 ± 0.002°
• γ: 68.093 ± 0.002°
• Cell volume: 2806.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No