Information card for entry 4123343

Structure parameters

• Formula: C6 H18 Cl4 Cu N2 O2
• Calculated formula: C6 H18 Cl4 Cu N2 O2
• SMILES: C(COCCOCC[NH3+])[NH3+].Cl[Cu](Cl)([Cl-])[Cl-]
• Title of publication: Pressure-Induced Conductivity and Yellow-to-Black Piezochromism in a Layered Cu-Cl Hybrid Perovskite.
• Authors of publication: Jaffe, Adam; Lin, Yu; Mao, Wendy L.; Karunadasa, Hemamala I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 4
• Pages of publication: 1673 - 1678
• a: 7.5603 ± 0.0015 Å
• b: 23.571 ± 0.005 Å
• c: 7.5396 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No