Information card for entry 7054108

Structure parameters

• Chemical name: isonicotinic acid magnesium nitrate tetrahydrate
• Formula: C12 H18 Mg N4 O14
• Calculated formula: C12 H18 Mg N4 O14
• SMILES: N(=O)(=O)[O-].[OH2][Mg](OC(=O)c1cc[nH+]cc1)(OC(=O)c1cc[nH+]cc1)([OH2])([OH2])[OH2].N(=O)(=O)[O-]
• Title of publication: Self-assembly synthesis of precursors to potential open framework alkali earth metal‒organic complexes
• Authors of publication: Hamdy, Louise B.; Raithby, Paul R.; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 5
• Pages of publication: 2135
• a: 6.1279 ± 0.0006 Å
• b: 8.1151 ± 0.001 Å
• c: 9.4126 ± 0.0012 Å
• α: 89.443 ± 0.005°
• β: 86.609 ± 0.004°
• γ: 88.628 ± 0.004°
• Cell volume: 467.11 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No