Information card for entry 7214573

Structure parameters

• Chemical name: diammonium tetrabromocuprate dihydrate
• Formula: Br4 Cu H12 N2 O2
• Calculated formula: Br4 Cu H12 N2 O2
• SMILES: [Cu]([OH2])([OH2])(Br)Br.[NH4+].[NH4+].[Br-].[Br-]
• Title of publication: Ferroelastoelectric ordering in (NH4)2CuBr4·2H2O single crystal
• Authors of publication: Małuszyńska, Hanna; Tylczyński, Zbigniew; Cousson, Alain
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7498
• a: 7.869 ± 0.0011 Å
• b: 7.869 ± 0.0011 Å
• c: 8.248 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 510.73 ± 0.14 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.832 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No