Information card for entry 4336139

Structure parameters

• Chemical name: [Mg(O2C-2-CH3CONHC6H4)(H2O)5][O2C-2-CH3CONHC6H4]
• Formula: C18 H26 Mg N2 O11
• Calculated formula: C18 H26 Mg N2 O11
• SMILES: [Mg](OC(=O)c1c(NC(=O)C)cccc1)([OH2])([OH2])([OH2])([OH2])[OH2].O=C(Nc1c(C(=O)[O-])cccc1)C
• 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: 6.954 ± 0.002 Å
• b: 14.566 ± 0.007 Å
• c: 22.183 ± 0.008 Å
• α: 100.399 ± 0.015°
• β: 94.054 ± 0.011°
• γ: 101.219 ± 0.014°
• Cell volume: 2154.7 ± 1.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No