Information card for entry 7038129

Structure parameters

• Formula: C38 H49 N2 P Zr
• Calculated formula: C38 H49 N2 P Zr
• SMILES: [Zr]12([P](CC(CN1C(C)(C)C)CN2C(C)(C)C)(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Diamidophosphines with six-membered chelates and their coordination chemistry with group 4 metals: development of a trimethylene-methane-tethered [PN2]-type "molecular claw".
• Authors of publication: Batke, S.; Kothe, T.; Haas, M.; Wadepohl, H.; Ballmann, J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3528 - 3540
• a: 16.53716 ± 0.00005 Å
• b: 19.78721 ± 0.00007 Å
• c: 20.54069 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6721.41 ± 0.04 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No