Information card for entry 4333881

Structure parameters

• Formula: C54 H65 B2 N P2
• Calculated formula: C54 H65 B2 N P2
• SMILES: [P]1(Cc2cc(cc3c4c([nH]c23)c(cc(c4)C(C)(C)C)C[P]2([C@H](CC[C@@H]2c2ccccc2)c2ccccc2)[BH3])C(C)(C)C)([C@H](CC[C@@H]1c1ccccc1)c1ccccc1)[BH3]
• 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: 13.495 ± 0.006 Å
• b: 14.299 ± 0.007 Å
• c: 24.239 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4677 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No