Information card for entry 1569698

Structure parameters

• Formula: C4 H11 Cd I3 N2
• Calculated formula: C4 H11 Cd I3 N2
• SMILES: I[Cd](I)(I)[NH]1CC[NH2+]CC1
• Title of publication: From H₁₂C₄N₂CdI₄ to H₁₁C₄N₂CdI₃: a highly polarizable CdNI₃ tetrahedron induced a sharp enhancement of second harmonic generation response and birefringence.
• Authors of publication: Wu, Huai-Yu; Hu, Chun-Li; Xu, Miao-Bin; Chen, Qian-Qian; Ma, Nan; Huang, Xiao-Ying; Du, Ke-Zhao; Chen, Jin
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 9533 - 9542
• a: 14.368 ± 0.0006 Å
• b: 7.1349 ± 0.0001 Å
• c: 13.7778 ± 0.0005 Å
• α: 90°
• β: 121.298 ± 0.005°
• γ: 90°
• Cell volume: 1206.88 ± 0.09 ų
• Cell temperature: 109 ± 3 K
• Ambient diffraction temperature: 109 ± 3 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No