Information card for entry 1502768

Structure parameters

• Formula: C26 H36 Cl2 Mg N8 O18
• Calculated formula: C26 H36 Cl2 Mg N8 O18
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Mg]12(OC(=O)CC(O1)=O)(OC(=O)CC(=O)O2)([OH2])[OH2].[nH+]1c(N)cccc1.[nH+]1c(N)cccc1.[nH+]1c(N)cccc1.[nH+]1c(N)cccc1
• 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: 7.146 ± 0.0009 Å
• b: 11.1812 ± 0.0014 Å
• c: 11.602 ± 0.0014 Å
• α: 88.373 ± 0.002°
• β: 81.837 ± 0.002°
• γ: 74.342 ± 0.002°
• Cell volume: 883.52 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0487
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No