Information card for entry 4078782

Structure parameters

• Formula: C46 H54 As2 Zr
• Calculated formula: C46 H54 As2 Zr
• SMILES: [As]([Zr]12345678([As](c9c(C)cc(cc9C)C)c9c(cc(cc9C)C)C)([cH]9[cH]1[cH]5[cH]3[cH]29)[cH]1[cH]8[cH]4[cH]7[cH]61)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: As‒As Bond Formation via Reductive Elimination from a Zirconocene Bis(dimesitylarsenide) Compound
• Authors of publication: Elrod, L. Taylor; Boxwala, Hussain; Haq, Hira; Zhao, Annie W.; Waterman, Rory
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5204
• a: 20.9687 ± 0.0018 Å
• b: 22.0733 ± 0.0019 Å
• c: 9.3097 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4309 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No