Information card for entry 1502769

Structure parameters

• Formula: C18 H34 Mg N4 O14
• Calculated formula: C18 H34 Mg N4 O14
• SMILES: [Mg]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].O.O.O.O.[nH+]1ccc(cc1N)C.[nH+]1c(N)cc(cc1)C
• Title of publication: Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.
• Authors of publication: Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 15
• Pages of publication: 4998 - 5009
• a: 7.534 ± 0.003 Å
• b: 9.052 ± 0.004 Å
• c: 10.428 ± 0.004 Å
• α: 93.37 ± 0.008°
• β: 93.118 ± 0.008°
• γ: 112.237 ± 0.007°
• Cell volume: 654.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No