Information card for entry 7218214

Structure parameters

• Common name: C-methylpyrogallol[4]arene with 1-(2-pyridylazo)-2-napthol
• Formula: C71 H78 N6 O17
• Calculated formula: C71 H78 N6 O17
• SMILES: Oc1c2cc(c(O)c1O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(O)c(O)c1O)C(c1cc(c(O)c(O)c1O)C2C)C)C)C.OC(C)C.O=C1C(=N\Nc2ncccc2)/c2c(C=C1)cccc2.OC(C)C.O=C1/C(=N\Nc2ncccc2)c2ccccc2C=C1.OC(C)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: 29.9239 ± 0.0011 Å
• b: 19.772 ± 0.0007 Å
• c: 23.7677 ± 0.0009 Å
• α: 90°
• β: 116.033 ± 0.002°
• γ: 90°
• Cell volume: 12635.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No