Information card for entry 7049928

Structure parameters

• Formula: C63 H98 N2 P2 Th
• Calculated formula: C63 H98 N2 P2 Th
• Title of publication: Experimental and computational studies on a three-membered diphosphido thorium metallaheterocycle [η⁵-1,3-(Me₃C)₂C₅H₃]₂Th[η²-P₂(2,4,6-ⁱPr₃C₆H₂)₂].
• Authors of publication: Zhang, Congcong; Wang, Yongsong; Hou, Guohua; Ding, Wanjian; Zi, Guofu; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 20
• Pages of publication: 6921 - 6930
• a: 12.5224 ± 0.0001 Å
• b: 24.7325 ± 0.0002 Å
• c: 20.3311 ± 0.0002 Å
• α: 90°
• β: 104.56 ± 0.001°
• γ: 90°
• Cell volume: 6094.53 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No