Information card for entry 4506459

Structure parameters

• Chemical name: 3:5 complex of pyrogallol and quinoline
• Formula: C63 H53 N5 O9
• Calculated formula: C63 H53 N5 O9
• SMILES: c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1.c1ccc2ccccc2n1
• 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: 8.0271 ± 0.0016 Å
• b: 16.182 ± 0.003 Å
• c: 20.306 ± 0.004 Å
• α: 74.727 ± 0.003°
• β: 86.151 ± 0.004°
• γ: 85.632 ± 0.004°
• Cell volume: 2534.1 ± 0.9 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: 0.1765
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.2072
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No