Information card for entry 1568329

Structure parameters

• Formula: C12 H18 Br N
• Calculated formula: C12 H18 Br N
• Title of publication: From the bottle: simple iron salts for the efficient synthesis of pyrrolidines <i>via</i> catalytic C-H bond amination.
• Authors of publication: Stroek, Wowa; Hoareau, Lilian; Albrecht, Martin
• Journal of publication: Catalysis science & technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 958 - 962
• a: 8.1655 ± 0.0001 Å
• b: 10.6042 ± 0.0001 Å
• c: 14.4716 ± 0.0001 Å
• α: 90°
• β: 102.495 ± 0.001°
• γ: 90°
• Cell volume: 1223.4 ± 0.02 ų
• Cell temperature: 249.97 ± 0.1 K
• Ambient diffraction temperature: 249.97 ± 0.1 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: 0.0428
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No