Information card for entry 4135582

Structure parameters

• Formula: C24 H48 Cl6 Mn3 O12
• Calculated formula: C24 H48 Cl6 Mn3 O12
• SMILES: [Mn]1234([Cl][Mn](Cl)(Cl)Cl)(Cl)[O]5CC[O]1CC[O]3CCOCC[O]4CC[O]2CC5.[Mn]12345(Cl)[O]6CC[O]1CC[O]4CC[O]2CC[O]5CC[O]3CC6
• 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: 16.67 ± 0.003 Å
• b: 10.642 ± 0.002 Å
• c: 25.798 ± 0.008 Å
• α: 90°
• β: 124.63 ± 0.02°
• γ: 90°
• Cell volume: 3765.8 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No