Information card for entry 7127052

Structure parameters

• Formula: C3 H8 Cl2 Cu0.5 N
• Calculated formula: C3 H8 Cl2 Cu0.5 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: 14.5625 ± 0.0005 Å
• b: 14.5977 ± 0.0005 Å
• c: 5.9349 ± 0.0001 Å
• α: 90°
• β: 107.284 ± 0.002°
• γ: 90°
• Cell volume: 1204.66 ± 0.06 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: 0.0212
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No