Information card for entry 4349339

Structure parameters

• Formula: C80 H104 Mg2 N10
• Calculated formula: C80 H104 Mg2 N10
• SMILES: [Mg]1234[n]5c6=C(c7n3c(C=c3[n]2c(C=c2n1c(=Cc5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)CCC1=c2[n]3[Mg]56(n7c(=Cc3c(c2CC)CC)c(c(c7=Cc2[n]5c(=Cc3n6c1c(c3CC)CC)c(c2CC)CC)CC)CC)[NH2][C@@H]1[C@@H]([NH2]4)CCCC1.[Mg]1234[n]5c6=C(c7n3c(C=c3[n]2c(C=c2n1c(=Cc5c(c6CC)CC)c(c2CC)CC)c(c3CC)CC)c(c7CC)CC)CCC1=c2[n]3[Mg]56(n7c(=Cc3c(c2CC)CC)c(c(c7=Cc2[n]5c(=Cc3n6c1c(c3CC)CC)c(c2CC)CC)CC)CC)[NH2][C@H]1[C@H]([NH2]4)CCCC1
• Title of publication: Induction and Rationalization of Supramolecular Chirality in the Tweezer-Diamine Complexes: Insights from Experimental and DFT Studies.
• Authors of publication: Dhamija, Avinash; Ikbal, Sk Asif; Rath, Sankar Prasad
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 24
• Pages of publication: 13014 - 13026
• a: 24.472 ± 0.004 Å
• b: 14.682 ± 0.002 Å
• c: 39.942 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14351 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2108
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No