Information card for entry 4506455

Structure parameters

• Chemical name: 1:1 complex of pyrogallol and pyrazinamide
• Formula: C11 H11 N3 O4
• Calculated formula: C11 H11 N3 O4
• SMILES: c1(c(c(ccc1)O)O)O.c1(cnccn1)C(=O)N
• 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: 6.687 ± 0.009 Å
• b: 7.074 ± 0.009 Å
• c: 11.721 ± 0.016 Å
• α: 80.61 ± 0.02°
• β: 87.92 ± 0.02°
• γ: 76.02 ± 0.02°
• Cell volume: 530.8 ± 1.2 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: 0.1007
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No