Information card for entry 1547662

Structure parameters

• Formula: C4 H14 Bi Br1.1 Cl3.9 N2
• Calculated formula: C4 H14 Bi Br1.1 Cl3.9 N2
• Title of publication: Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)
• Authors of publication: Wang, Ya; Shi, Chao; Han, Xiang-Bin
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 41
• Pages of publication: 23039
• a: 17.755 ± 0.008 Å
• b: 7.681 ± 0.004 Å
• c: 10.12 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No