Information card for entry 7714641

Structure parameters

• Formula: C50 H68 I2 Mg2 N4 O8
• Calculated formula: C50 H66 I2 Mg2 N4 O8
• SMILES: [Mg]123([O](c4c([NH]3c3c(cccc3)C3OCC([N]1=3)(C)C)cccc4)[Mg]13(I)([O]2c2c([NH]1c1c(cccc1)C1OCC([N]3=1)(C)C)cccc2)[O]1CCCC1)[O]1CCCC1.[I-].O1CCCC1.O1CCCC1
• Title of publication: Grignard reagents as deprotonation agents for oxazoline-amido-phenolate ligands: structural and catalytic implications with the role of halogen ions.
• Authors of publication: Chen, Ming-Tsz; Wu, Pei-Zheng; Liao, Chi-Chung; Hung, Kai-Wei; Shen, Pin-Chi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 738 - 745
• a: 9.589 ± 0.002 Å
• b: 13.949 ± 0.003 Å
• c: 20.58 ± 0.005 Å
• α: 109.499 ± 0.007°
• β: 98.51 ± 0.007°
• γ: 94.697 ± 0.007°
• Cell volume: 2540.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0827
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No