Information card for entry 7116692

Structure parameters

• Formula: C24 H24 Zr
• Calculated formula: C24 H24 Zr
• SMILES: c1(ccc(C)cc1)[Zr]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)(c1ccc(C)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Copper-catalysed cross-coupling of arylzirconium reagents with aryl and heteroaryl iodides
• Authors of publication: Thapa, Surendra; Basnet, Prakash; Gurung, Santosh K.; Giri, Ramesh
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 19
• Pages of publication: 4009 - 4012
• a: 8.3971 ± 0.0003 Å
• b: 12.4057 ± 0.0004 Å
• c: 17.927 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1867.49 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.11 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7116611
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No