Information card for entry 1547655

Structure parameters

• Formula: C4 H14 Bi Br1.8 Cl3.2 N2
• Calculated formula: C4 H14 Bi Br1.8 Cl3.2 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: 18.109 ± 0.004 Å
• b: 9.998 ± 0.002 Å
• c: 7.5855 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No