Information card for entry 4135584

Structure parameters

• Formula: C12 H24 Br2 O6 Zn
• Calculated formula: C12 H24 Br2 O6 Zn0.9999
• Title of publication: 18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects.
• Authors of publication: Merzlyakova, Elena; Wolf, Silke; Lebedkin, Sergei; Bayarjargal, Lkhamsuren; Neumeier, B. Lilli; Bartenbach, Daniel; Holzer, Christof; Klopper, Wim; Winkler, Bjoern; Kappes, Manfred; Feldmann, Claus
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 798 - 804
• a: 11.5448 ± 0.0016 Å
• b: 11.5448 ± 0.0016 Å
• c: 11.934 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1377.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No