Information card for entry 4506461

Structure parameters

• Chemical name: 1:2 complex of pyrogallol and 2 hydroxyquinoline
• Formula: C24 H20 N2 O5
• Calculated formula: C24 H20 N2 O5
• SMILES: c1(c(c(ccc1)O)O)O.c1(=O)ccc2ccccc2[nH]1.c1(=O)ccc2ccccc2[nH]1
• Title of publication: Crystal Structures of Pyrogallol, Its Hydrate, and Stable MultipleZ′ Cocrystals with N-Heterocycles Containing Metastable Conformers of Pyrogallol
• Authors of publication: Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3944
• a: 7.6809 ± 0.0007 Å
• b: 10.0076 ± 0.0009 Å
• c: 13.4348 ± 0.0012 Å
• α: 73.35 ± 0.001°
• β: 82.756 ± 0.002°
• γ: 84.385 ± 0.002°
• Cell volume: 979.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No