Information card for entry 7201533

Structure parameters

• Formula: C19 H13 Cl10 N O3
• Calculated formula: C19 H13 Cl10 N O3
• SMILES: Clc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl.Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.[nH+]1cc(cc(c1)C)C.O
• 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: 7.0199 ± 0.0006 Å
• b: 22.9038 ± 0.0018 Å
• c: 15.2538 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No