Information card for entry 4346671

Structure parameters

• Formula: C32.8 H20 Br2 F10 Ir N4 O0.2 P
• Calculated formula: C32.8 H20 Br2 F10 Ir N4 O0.2 P
• SMILES: c1c(ccc2c3ccc(Br)c[n]3[Ir]34([n]12)([n]1ccccc1c1c(F)cc(F)cc31)[n]1ccccc1c1c(F)cc(F)cc41)Br.O(CC)CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Molecular Tectonics: Design of Enantiopure Luminescent Heterometallic Ir(III)-Cd(II) Coordination Network.
• Authors of publication: Xu, Chaojie; Guenet, Aurélie; Kyritsakas, Nathalie; Planeix, Jean-Marc; Hosseini, Mir Wais
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10429 - 10439
• a: 21.6255 ± 0.0005 Å
• b: 25.9383 ± 0.0006 Å
• c: 39.2268 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22003.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No