Information card for entry 2205364

Structure parameters

• Chemical name: 2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone
• Formula: C12 H12 Cl3 N O2
• Calculated formula: C12 H12 Cl3 N O2
• SMILES: ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)N1CCC(CC1)C
• Title of publication: 2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone: a synchrotron study
• Authors of publication: Bowes, Katharine F.; Cole, Jacqueline M.; Szablewski, Marek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o696 - o698
• a: 6.9577 ± 0.0014 Å
• b: 9.3611 ± 0.0019 Å
• c: 10.724 ± 0.002 Å
• α: 70.64 ± 0.03°
• β: 83.96 ± 0.03°
• γ: 82.27 ± 0.03°
• Cell volume: 651.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.6928 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes