Information card for entry 4336140

Structure parameters

• Chemical name: 2,6-(CH3CONH)2C6H3COOH-H2O
• Formula: C11 H14 N2 O5
• Calculated formula: C11 H14 N2 O5
• SMILES: O=C(Nc1c(C(=O)O)c(NC(=O)C)ccc1)C.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: 6.971 ± 0.003 Å
• b: 20.369 ± 0.008 Å
• c: 9.449 ± 0.003 Å
• α: 90°
• β: 114.163 ± 0.015°
• γ: 90°
• Cell volume: 1224.1 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No