Information card for entry 7020364

Structure parameters

• Formula: C12 H14 Ca N2 O8
• Calculated formula: C12 H14 Ca N2 O8
• SMILES: C([O-])(CNC(=O)c2cc(C(=O)NCC(=O)[O-])ccc2)=O.[Ca+2].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: 6.6529 ± 0.0011 Å
• b: 25.696 ± 0.006 Å
• c: 8.8244 ± 0.0014 Å
• α: 90°
• β: 105.668 ± 0.012°
• γ: 90°
• Cell volume: 1452.5 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1677
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No