Information card for entry 7214769

Structure parameters

• Formula: C18 H14 N2 O3
• Calculated formula: C18 H14 N2 O3
• SMILES: Oc1c(O)c(O)ccc1.n1c2c3ncccc3ccc2ccc1
• Title of publication: The conformation of pyrogallol as a result of cocrystallization with N-heterocyclic bases
• Authors of publication: Veidis, Mikelis V.; Orola, Liana; Mutikainen, Ilpo; Sarcevica, Inese
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7253
• a: 7.301 ± 0.0015 Å
• b: 16.518 ± 0.003 Å
• c: 24.294 ± 0.003 Å
• α: 90°
• β: 98.53 ± 0.03°
• γ: 90°
• Cell volume: 2897.4 ± 0.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1105
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No