Information card for entry 4506462

Structure parameters

• Formula: C42 H40 N6 O8
• Calculated formula: C42 H40 N6 O8
• SMILES: c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.O.O
• 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: 9.3257 ± 0.001 Å
• b: 9.5756 ± 0.001 Å
• c: 24.02 ± 0.003 Å
• α: 91.162 ± 0.002°
• β: 95.45 ± 0.002°
• γ: 116.545 ± 0.002°
• Cell volume: 1905.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No