Information card for entry 4515465

Structure parameters

• Formula: C15 H15 Cl N2
• Calculated formula: C15 H15 Cl N2
• SMILES: Cl[C@@H]1CCC[C@H]1C(Cc1ccccc1)(C#N)C#N.Cl[C@H]1CCC[C@@H]1C(Cc1ccccc1)(C#N)C#N
• Title of publication: Mn-Catalyzed Electrochemical Chloroalkylation of Alkenes.
• Authors of publication: Fu, Niankai; Shen, Yifan; Allen, Anthony R.; Song, Lu; Ozaki, Atsushi; Lin, Song
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 746 - 754
• a: 8.473 ± 0.0001 Å
• b: 17.4446 ± 0.0003 Å
• c: 9.0374 ± 0.0001 Å
• α: 90°
• β: 94.072 ± 0.001°
• γ: 90°
• Cell volume: 1332.43 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No