Information card for entry 7201531

Structure parameters

• Formula: C26 H20 Cl10 N2 O2
• Calculated formula: C26 H20 Cl10 N2 O2
• SMILES: Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.n1c(cccc1C)C.[nH+]2c(cccc2C)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: 8.7761 ± 0.0006 Å
• b: 14.2399 ± 0.001 Å
• c: 23.7104 ± 0.0017 Å
• α: 90°
• β: 95.948 ± 0.001°
• γ: 90°
• Cell volume: 2947.2 ± 0.4 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: 0.0435
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No