Information card for entry 1569598

Structure parameters

• Formula: C9 H16 Cd N4 S3
• Calculated formula: C9 H16 Cd N4 S3
• Title of publication: Targeted regulation and optimization of multifunctional phase transition materials by novel void occupancy engineering.
• Authors of publication: Wang, Zhi-Jie; Ni, Hao-Fei; Zhang, Tie; Li, Jie; Lun, Meng-Meng; Fu, Da-Wei; Zhang, Zhi-Xu; Zhang, Yi
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9041 - 9047
• a: 10.7498 ± 0.0007 Å
• b: 9.0463 ± 0.0008 Å
• c: 16.0214 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558 ± 0.2 ų
• Cell temperature: 298.45 ± 0.1 K
• Ambient diffraction temperature: 298.45 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2717
• Weighted residual factors for all reflections included in the refinement: 0.2832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No