Information card for entry 7218223

Structure parameters

• Common name: C-propylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C57 H66 N4 O15
• Calculated formula: C57 H62 N4 O15
• SMILES: Oc1c(O)c(O)c2C(c3cc(c(O)c(O)c3O)C(c3c(O)c(O)c(O)c(c3)C(CCC)c3cc(C(CCC)c1c2)c(O)c(O)c3O)CCC)CCC.N(=C\1c2c(cccc2)C=CC1=O)\Nc1ccccn1.O.C(#N)C.O
• 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: 18.733 ± 0.002 Å
• b: 12.8486 ± 0.0013 Å
• c: 22.432 ± 0.002 Å
• α: 90°
• β: 106.873 ± 0.001°
• γ: 90°
• Cell volume: 5166.8 ± 0.9 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: 0.1318
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No