Information card for entry 7127053

Structure parameters

• Formula: C3 H8 Cd0.5 Cl2 N
• Calculated formula: C3 H8 Cd0.5 Cl2 N
• Title of publication: Role of specific distorted metal complexes in exciton self-trapping for hybrid metal halides.
• Authors of publication: Gautier, Romain; Clérac, Rodolphe; Paris, Michael; Massuyeau, Florian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10139 - 10142
• a: 15.2462 ± 0.001 Å
• b: 15.1744 ± 0.0009 Å
• c: 5.7267 ± 0.0002 Å
• α: 90°
• β: 105.733 ± 0.004°
• γ: 90°
• Cell volume: 1275.25 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No