Information card for entry 4336136

Structure parameters

• Chemical name: [Mg(CH3H)6][O2C-2,6-(CF3CONH)2C6H3]2
• Formula: C28 H34 F12 Mg N4 O14
• Calculated formula: C28 H34 F12 Mg N4 O14
• SMILES: FC(F)(F)C(=O)Nc1c(C(=O)[O-])c(NC(=O)C(F)(F)F)ccc1.[OH](C)[Mg]([OH]C)([OH]C)([OH]C)([OH]C)[OH]C.C(=O)(c1c(NC(=O)C(F)(F)F)cccc1NC(=O)C(F)(F)F)[O-]
• Title of publication: Contribution of Intramolecular NH...O Hydrogen Bonds to Magnesium-Carboxylate Bonds
• Authors of publication: Taka-aki Okamura; Junko Nakagawa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10812 - 10824
• a: 9.781 ± 0.006 Å
• b: 10.393 ± 0.007 Å
• c: 10.999 ± 0.009 Å
• α: 102.82 ± 0.03°
• β: 107.57 ± 0.02°
• γ: 112.72 ± 0.02°
• Cell volume: 907.5 ± 1.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.095
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No