Information card for entry 4121744

Structure parameters

• Formula: C6 H3 Cl4 N O
• Calculated formula: C6 H3 Cl4 N O
• SMILES: Clc1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• Title of publication: Palau'chlor: A Practical and Reactive Chlorinating Reagent.
• Authors of publication: Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6908 - 6911
• a: 6.0733 ± 0.001 Å
• b: 8.6732 ± 0.0014 Å
• c: 9.2019 ± 0.0016 Å
• α: 90.852 ± 0.005°
• β: 108.997 ± 0.005°
• γ: 94.179 ± 0.005°
• Cell volume: 456.71 ± 0.13 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: 0.0425
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No