Information card for entry 7038051

Structure parameters

• Formula: C23 H41 Cl2 N P2 Zr
• Calculated formula: C23 H41 Cl2 N P2 Zr
• SMILES: C12=CC=CC3N2[Zr]2(C1[P]2(C(C)(C)C)C(C)(C)C)([P](C=3)(C(C)(C)C)C(C)(C)C)(Cl)Cl
• Title of publication: Direct synthesis of doubly deprotonated, dearomatised lutidine PNP Cr and Zr pincer complexes based on isolated K and Li ligand transfer reagents.
• Authors of publication: Simler, Thomas; Frison, Gilles; Braunstein, Pierre; Danopoulos, Andreas A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2800 - 2804
• a: 15.8964 ± 0.0013 Å
• b: 21.1004 ± 0.0017 Å
• c: 33.285 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11164.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No