Information card for entry 4333887

Structure parameters

• Formula: C59 H70 Br N Ni P2
• Calculated formula: C59 H70 Br N Ni P2
• SMILES: Br[Ni]12[P]3(Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C[P]21[C@@H](CC[C@H]2c1ccccc1)c1ccccc1)C(C)(C)C)[C@@H](CC[C@H]3c1ccccc1)c1ccccc1.CCCCC
• Title of publication: Achiral and Chiral PNP-Pincer Ligands with a Carbazole Backbone: Coordination Chemistry with d8 Transition Metals
• Authors of publication: Nora Grüger; Lara-Isabel Rodríguez; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2050 - 2059
• a: 10.0831 ± 0.0007 Å
• b: 20.009 ± 0.0011 Å
• c: 25.1315 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5070.3 ± 0.5 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No