Information card for entry 1100163

Structure parameters

• Formula: C46 H46 N12 O6 Zn
• Calculated formula: C46 H46 N12 O6 Zn
• SMILES: [Zn]([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.[O-]C(=O)C(O)(c1ccccc1)c1ccccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
• Title of publication: 'Solid state coordination chemistry of mononuclear mixed-ligand complexes of Ni(II), Cu(II) and Zn(II) with α-hydroxycarboxylic acids and imidazole'
• Authors of publication: Carballo, Rosa; Vazquez-Lopez, Ezequiel M.; Covelo, Berta; Garcia-Martinez, Emilia; Castineiras, Alfonso; Niclos, Juan
• Journal of publication: Polyhedron
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 1505 - 1518
• a: 12.9507 ± 0.0017 Å
• b: 9.0191 ± 0.0011 Å
• c: 22.209 ± 0.003 Å
• α: 90°
• β: 119.763 ± 0.006°
• γ: 90°
• Cell volume: 2251.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No