Information card for entry 7020365

Structure parameters

• Formula: C12 H20 N2 O11 Sr
• Calculated formula: C12 H20 N2 O11 Sr
• SMILES: C(=O)([O-])CNC(=O)c1cc(C(=O)NCC(=O)[O-])ccc1.[Sr+2].O.O.O.O.O
• Title of publication: Pseudopeptidic ligands: exploring the self-assembly of isophthaloylbisglycine (H2IBG) and divalent metal ions.
• Authors of publication: Dokorou, Vassiliki N.; Milios, Constantinos J.; Tsipis, Athanassios C.; Haukka, Matti; Weidler, Peter G.; Powell, Annie K.; Kostakis, George E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12501 - 12513
• a: 15.246 ± 0.003 Å
• b: 6.8008 ± 0.0009 Å
• c: 8.0856 ± 0.0013 Å
• α: 90°
• β: 92.234 ± 0.014°
• γ: 90°
• Cell volume: 837.7 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No