Information card for entry 1543766

Structure parameters

• Formula: C19 H20 Cl2 N2
• Calculated formula: C19 H20 Cl2 N2
• SMILES: ClC(Cl)C1(N(N=C(c2c1cccc2)CC)c1ccccc1)CC
• Title of publication: Aryne Compatible Solvents are not Always Innocent.
• Authors of publication: Suh, Sung-Eun; Chenoweth, David M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4080 - 4083
• a: 8.5618 ± 0.001 Å
• b: 8.6657 ± 0.0009 Å
• c: 22.783 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690.4 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No