Information card for entry 4121749

Structure parameters

• Formula: C8 H6 Cl2 N2
• Calculated formula: C8 H6 Cl2 N2
• SMILES: Clc1nn(c2c1cc(Cl)cc2)C
• 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: 21.149 ± 0.004 Å
• b: 40.631 ± 0.008 Å
• c: 3.8885 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3341.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No