Information card for entry 4003069

Structure parameters

• Formula: C22 H36 Br4 Cd N2
• Calculated formula: C22 H36 Br4 Cd N2
• SMILES: [Cd](Br)(Br)([Br-])[Br-].[N+](CC)(C)(C)Cc1ccccc1.[N+](CC)(C)(C)Cc1ccccc1
• Title of publication: Flexible Composite Energy Harvesters from Ferroelectric A2MX4-Type Hybrid Halogenometallates
• Authors of publication: Deswal, Swati; Singh, Sachin Kumar; Rambabu, P.; Kulkarni, Priyangi; Vaitheeswaran, G.; Praveenkumar, B.; Ogale, Satishchandra; Boomishankar, Ramamoorthy
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4545
• a: 9.675 ± 0.002 Å
• b: 9.911 ± 0.002 Å
• c: 16.382 ± 0.004 Å
• α: 94.071 ± 0.006°
• β: 104.294 ± 0.006°
• γ: 115.155 ± 0.005°
• Cell volume: 1349.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No