Information card for entry 1576851

Structure parameters

• Formula: C38 H34 Br4 Mn O2 P2
• Calculated formula: C38 H34 Br4 Mn O2 P2
• Title of publication: Chiral manganese halide isomers: decoding spatial stacking effect on second-Harmonic generation circular dichroism
• Authors of publication: Li, Jing; Wei, Jianwu; Luo, Qiulian; Pang, Wei; Liu, Hongming; Chen, Peican; Zhou, Liya; Zhang, Jin Zhong; Luo, Binbin; pang, qi
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 8.8222 ± 0.0004 Å
• b: 24.8809 ± 0.001 Å
• c: 18.1166 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3976.7 ± 0.3 ų
• Cell temperature: 301.44 ± 0.12 K
• Ambient diffraction temperature: 301.44 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No