Information card for entry 7018048

Structure parameters

• Formula: C36 H76 I4 Li4 N4
• Calculated formula: C36 H76 I4 Li4 N4
• SMILES: [Li]12([NH]3C(CCCC3(C)C)(C)C)[I]3[Li]4([NH]5C(CCCC5(C)C)(C)C)[I]1[Li]1([NH]5C(CCCC5(C)C)(C)C)[I]2[Li]3([NH]2C(CCCC2(C)C)(C)C)[I]14
• 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: 25.5194 ± 0.0009 Å
• b: 10.7301 ± 0.0002 Å
• c: 19.8807 ± 0.0006 Å
• α: 90°
• β: 118.682 ± 0.004°
• γ: 90°
• Cell volume: 4775.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No