Information card for entry 7049721

Structure parameters

• Formula: C54 H108 Mg2 N6 Na2 O6
• Calculated formula: C54 H108 Mg2 N6 Na2 O6
• SMILES: C1CCC[O]1[Na]1([N]2(CCCCC2)[Mg]2([N]3(CCCCC3)[Mg]3([N]42CCCCC4)[N]2(CCCCC2)[Na]([O]2CCCC2)([O]2CCCC2)[N]23CCCCC2)[N]21CCCCC2)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Alkali metal and stoichiometric effects in intermolecular hydroamination catalysed by lithium, sodium and potassium magnesiates.
• Authors of publication: Davin, Laia; Hernán-Gómez, Alberto; McLaughlin, Calum; Kennedy, Alan R.; McLellan, Ross; Hevia, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 8122 - 8130
• a: 11.6474 ± 0.0005 Å
• b: 11.7398 ± 0.0007 Å
• c: 23.4025 ± 0.0008 Å
• α: 100.805 ± 0.004°
• β: 94.008 ± 0.003°
• γ: 106.319 ± 0.004°
• Cell volume: 2991 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No