Information card for entry 4121756

Structure parameters

• Formula: C22 H16 Cl2 N2
• Calculated formula: C22 H16 Cl2 N2
• SMILES: Clc1ncn(c1)C(c1c(Cl)cccc1)(c1ccccc1)c1ccccc1
• 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: 10.3899 ± 0.0012 Å
• b: 20.39 ± 0.002 Å
• c: 8.7813 ± 0.001 Å
• α: 90°
• β: 97.789 ± 0.004°
• γ: 90°
• Cell volume: 1843.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No