Information card for entry 7018050

Structure parameters

• Formula: C16 H24 I N O
• Calculated formula: C16 H24 I N O
• SMILES: Ic1c(OC)cccc1N1C(CCCC1(C)C)(C)C
• Title of publication: After-effects of lithium-mediated alumination of 3-iodoanisole: isolation of molecular salt elimination and trapped-benzyne products.
• Authors of publication: Crosbie, Elaine; Kennedy, Alan R.; Mulvey, Robert E.; Robertson, Stuart D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 1832 - 1839
• a: 12.8821 ± 0.0005 Å
• b: 59.0714 ± 0.0018 Å
• c: 8.433 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6417.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No