Information card for entry 7201529

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.c1(c(cccn1)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: 27.3366 ± 0.0014 Å
• b: 7.0801 ± 0.0004 Å
• c: 19.0097 ± 0.001 Å
• α: 90°
• β: 125.646 ± 0.002°
• γ: 90°
• Cell volume: 2989.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No