Information card for entry 7218215

Structure parameters

• Common name: C-ethyl-pyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C66 H60 N8 O14
• Calculated formula: C66 H60 N8 O14
• SMILES: Oc1c2C(c3cc(c(O)c(O)c3O)C(c3c(O)c(O)c(O)c(c3)C(c3cc(C(c(c(O)c1O)c2)C)c(O)c(O)c3O)C)C)C.O=C1/C(=N\Nc2ncccc2)c2c(C=C1)cccc2.C(#N)C.n1c(N/N=C/2C(=O)C=Cc3c2cccc3)cccc1.C(#N)C
• 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: 7.3273 ± 0.0008 Å
• b: 16.7326 ± 0.0019 Å
• c: 23.611 ± 0.003 Å
• α: 85.742 ± 0.002°
• β: 83.946 ± 0.002°
• γ: 86.963 ± 0.002°
• Cell volume: 2867.8 ± 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: 0.1029
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No