Information card for entry 4506458

Structure parameters

• Chemical name: 2:1 complex of pyrogallol and nicotinamide
• Formula: C18 H18 N2 O7
• Calculated formula: C18 H18 N2 O7
• SMILES: c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1(cnccc1)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: 11.286 ± 0.0013 Å
• b: 19.551 ± 0.002 Å
• c: 7.8342 ± 0.0009 Å
• α: 90°
• β: 108.082 ± 0.002°
• γ: 90°
• Cell volume: 1643.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No