Information card for entry 1572983

Structure parameters

• Formula: C16 H22 Br2 I4 N2 Pb
• Calculated formula: C16 H22 Br2 I4 N2 Pb
• Title of publication: Deciphering the Electronic and Structural Origin of Chiroptical Activity of Chiral 2D Perovskites
• Authors of publication: Zhang, Zixuan; Wu, Jin; Lu, Haipeng
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 9.1768 ± 0.0002 Å
• b: 8.2407 ± 0.0002 Å
• c: 17.8463 ± 0.0005 Å
• α: 90°
• β: 98.883 ± 0.002°
• γ: 90°
• Cell volume: 1333.41 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No