Information card for entry 7201530

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(cccc(C)n1)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: 5.4813 ± 0.0003 Å
• b: 11.4515 ± 0.0006 Å
• c: 12.7614 ± 0.0007 Å
• α: 68.164 ± 0.003°
• β: 82.613 ± 0.003°
• γ: 83.03 ± 0.002°
• Cell volume: 735.02 ± 0.07 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: 0.0362
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No