Information card for entry 7020603

Structure parameters

• Formula: C30 H26 I N Ni P2
• Calculated formula: C30 H26 I N Ni P2
• SMILES: I[Ni]12[P](Cc3n2c(cc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A readily accessible PNP pincer ligand with a pyrrole backbone and its Ni(I/II) chemistry.
• Authors of publication: Grüger, Nora; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14028 - 14030
• a: 14.291 ± 0.009 Å
• b: 16.499 ± 0.011 Å
• c: 11.466 ± 0.006 Å
• α: 90°
• β: 107.243 ± 0.009°
• γ: 90°
• Cell volume: 2582 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No