Information card for entry 7201535

Structure parameters

• Formula: C19 H11 Cl10 N O2
• Calculated formula: C19 H11 Cl10 N O2
• SMILES: Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.[nH+]1cc(c(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: 11.7771 ± 0.0005 Å
• b: 12.4154 ± 0.0005 Å
• c: 16.9 ± 0.0007 Å
• α: 76.399 ± 0.002°
• β: 86.657 ± 0.002°
• γ: 85.458 ± 0.002°
• Cell volume: 2392.23 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No