Information card for entry 4338904

Structure parameters

• Formula: C47 H48 Cl12 Mg4 N4 O4
• Calculated formula: C47 H48 Cl12 Mg4 N4 O4
• SMILES: Clc1c([N]23[Mg]4([N]5([Mg]6([N]([Mg]25[O]2CCCC2)([Mg]3([N]46c2c(Cl)cc(Cl)cc2Cl)[O]2CCCC2)c2c(Cl)cc(Cl)cc2Cl)[O]2CCCC2)c2c(Cl)cc(Cl)cc2Cl)[O]2CCCC2)c(Cl)cc(Cl)c1.c1(ccccc1)C
• Title of publication: Synthesis, structure, and computational studies of the tetrameric magnesium imides [2,4,6-Cl3C6H2NMg.S]4 (S=1,4-dioxane and tetrahydrofuran).
• Authors of publication: Rood, Jeffrey A.; Noll, Bruce C.; Henderson, Kenneth W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7259 - 7261
• a: 16.3452 ± 0.0002 Å
• b: 12.8441 ± 0.0002 Å
• c: 25.5481 ± 0.0004 Å
• α: 90°
• β: 94.438 ± 0.001°
• γ: 90°
• Cell volume: 5347.47 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No