Information card for entry 4333883

Structure parameters

• Formula: C49 H46 Cl10 D3 N Ni P2
• Calculated formula: C47 H46 Cl4 D N Ni P2
• SMILES: [Ni]12(Cl)[P](Cc3cc(cc4c5c(n2c34)c(cc(c5)C(C)(C)C)C[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.ClC(Cl)(Cl)[2H]
• 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: 12.8435 ± 0.0011 Å
• b: 13.5446 ± 0.0011 Å
• c: 15.6628 ± 0.0013 Å
• α: 97.951 ± 0.002°
• β: 99.082 ± 0.002°
• γ: 111.574 ± 0.001°
• Cell volume: 2444.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No