Information card for entry 7237080

Structure parameters

• Chemical name: PAP-1
• Formula: C4 H12 Cl3 N2 Na O12
• Calculated formula: C4 H12 Cl3 N2 Na O12
• SMILES: C1C[NH2+]CC[NH2+]1.O=Cl(=O)(=O)[O-].[Na+].O=Cl(=O)(=O)[O-].[O-]Cl(=O)(=O)=O
• Title of publication: Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials
• Authors of publication: Chen, Shao-Li; Shang, Yu; He, Chun-Ting; Sun, Lin-Ying; Ye, Zi-Ming; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 46
• Pages of publication: 7458
• a: 10.1521 ± 0.0002 Å
• b: 9.7195 ± 0.0002 Å
• c: 13.1621 ± 0.0003 Å
• α: 90°
• β: 91.9 ± 0.002°
• γ: 90°
• Cell volume: 1298.03 ± 0.05 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No