Information card for entry 7201528

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.c1c(c(ccn1)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: 7.0775 ± 0.0009 Å
• b: 8.3612 ± 0.0011 Å
• c: 12.9536 ± 0.0019 Å
• α: 93.097 ± 0.009°
• β: 102.689 ± 0.008°
• γ: 100.189 ± 0.007°
• Cell volume: 732.58 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No