Information card for entry 4333885

Structure parameters

• Formula: C53 H60 N Ni O P2
• Calculated formula: C46 H47 N Ni P2
• SMILES: [NiH]12[P](Cc3cc(cc4c5c(n2c34)c(cc(c5)C(C)(C)C)C[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
• 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: 13.3657 ± 0.0008 Å
• b: 14.1839 ± 0.0012 Å
• c: 14.3602 ± 0.0011 Å
• α: 116.303 ± 0.008°
• β: 106.596 ± 0.006°
• γ: 96.028 ± 0.006°
• Cell volume: 2252.3 ± 0.4 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No