Information card for entry 7705994

Structure parameters

• Chemical name: OAJVLB
• Formula: C26 H29 I
• Calculated formula: C26 H29 I
• SMILES: Ic1c(cc(cc1c1c(cccc1C)C)C(C)(C)C)c1c(cccc1C)C
• Title of publication: Structural and electronic studies of substituted m-terphenyl lithium complexes.
• Authors of publication: Valentine, Andrew J.; Geer, Ana M.; Taylor, Laurence J.; Teale, Andrew M.; Wood, Katherine E.; Williams, Huw E. L.; Lewis, William; Argent, Stephen P.; McMaster, Jonathan; Kays, Deborah L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 722 - 728
• a: 13.1749 ± 0.0002 Å
• b: 13.2712 ± 0.0002 Å
• c: 13.8896 ± 0.0002 Å
• α: 90°
• β: 109.91 ± 0.002°
• γ: 90°
• Cell volume: 2283.39 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No