Information card for entry 7201532

Structure parameters

• Formula: C13 H10 Cl5 N O
• Calculated formula: C13 H10 Cl5 N O
• SMILES: Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.[nH+]1c(cc(cc1)C)C
• Title of publication: Hydrogen transfer in pentachlorophenol ‒ dimethylpyridine complexes
• Authors of publication: Schmidtmann, Marc; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 177
• a: 8.6844 ± 0.0016 Å
• b: 13.449 ± 0.003 Å
• c: 12.804 ± 0.002 Å
• α: 90°
• β: 90.622 ± 0.004°
• γ: 90°
• Cell volume: 1495.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No