Information card for entry 7201527

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.n1cc(cc(c1)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: 6.9077 ± 0.0014 Å
• b: 8.6625 ± 0.0017 Å
• c: 12.91 ± 0.003 Å
• α: 77.42 ± 0.03°
• β: 82.55 ± 0.03°
• γ: 88.7 ± 0.03°
• Cell volume: 747.6 ± 0.3 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: 0.1445
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2837
• Weighted residual factors for all reflections included in the refinement: 0.3001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No