Information card for entry 7132231

Structure parameters

• Formula: C5 H13 Br4 F Fe N
• Calculated formula: C5 H13 Br4 F Fe N
• Title of publication: An organic-inorganic hybrid material [Me3NCH2CH2F]FeBr4 exhibits three-step SHG on/off
• Authors of publication: Zhang, Haina; Wang, Lingyu; Guo, Wenjing; Cai, Hu; Wei, Zhenhong
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 6.8804 ± 0.0011 Å
• b: 13.614 ± 0.002 Å
• c: 15.219 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.6 ± 0.4 ų
• Cell temperature: 320 K
• Ambient diffraction temperature: 320 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.1711
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No