Information card for entry 4117627

Structure parameters

• Formula: C29 H24 F6 Mg N2 O8
• Calculated formula: C29 H24 F6 Mg N2 O8
• SMILES: C(=O)(c1ccc(cc1)C(C(F)(F)F)(c1ccc(C(=O)[O-])cc1)C(F)(F)F)[O-].[OH2][Mg]1([n]2cccc3c2c2[n]1cccc2cc3)([OH2])([OH2])[OH2]
• Title of publication: Insight into the SBU Condensation in Mg Coordination and Supramolecular Frameworks: A Combined Experimental and Theoretical Study
• Authors of publication: Ana E. Platero-Prats; Víctor A. de la Peña-O'Shea; Davide M. Proserpio; Natalia Snejko; Enrique Gutiérrez-Puebla; Ángeles Monge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4762 - 4771
• a: 7.3064 ± 0.0002 Å
• b: 32.6024 ± 0.001 Å
• c: 12.5442 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2988.11 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No