Information card for entry 4506460

Structure parameters

• Chemical name: 2:3 complex of pyrogallol and quinoline
• Formula: C39 H33 N3 O6
• Calculated formula: C39 H33 N3 O6
• SMILES: c1(c(c(ccc1)O)O)O.c1(c(cccc1O)O)O.c1ccc2c(cccc2)n1.c1cccc2c1nccc2.c1ccc2c(cccc2)n1
• 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: 7.5553 ± 0.0008 Å
• b: 11.6292 ± 0.0013 Å
• c: 18.763 ± 0.002 Å
• α: 88.645 ± 0.009°
• β: 80.688 ± 0.009°
• γ: 76.572 ± 0.01°
• Cell volume: 1582.2 ± 0.3 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: 0.0906
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No