Information card for entry 1572647

Structure parameters

• Formula: C44 H32 Br2 Mn O2 P2
• Calculated formula: C44 H32 Br2 Mn O2 P2
• SMILES: Br[Mn]1(Br)[O]=P(c2ccccc2)(c2c(c3ccccc3cc2)c2c(P(=[O]1)(c1ccccc1)c1ccccc1)ccc1ccccc21)c1ccccc1
• Title of publication: Highly efficient circularly polarized electroluminescence based on chiral manganese(ii) complexes.
• Authors of publication: Kong, De-Hao; Wu, Yue; Shi, Cui-Mi; Zeng, Hao; Xu, Liang-Jin; Chen, Zhong-Ning
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 16698 - 16704
• a: 12.3218 ± 0.0004 Å
• b: 15.3674 ± 0.0005 Å
• c: 20.1514 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3815.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No