Information card for entry 1512635

Structure parameters

• Formula: C27 H25 Fe N3 O14.5
• Calculated formula: C27 H21 Fe N3 O14.493
• SMILES: c1ccc2c(c1)[nH+]c1c(c2)cccc1.Oc1cc2C(=O)O[Fe]345([n]2c(c1)C(=O)O3)OC(=O)c1[n]5c(C(=O)O4)cc(c1)O.O.O.O.O.O
• Title of publication: Synthesis, characterization, spectroscopic, crystal structures and solution studies of two coordination compounds of zinc(II) and iron(III) based on chelidamic acid and acridine
• Authors of publication: Zohreh Derikvand; Andya Nemati; Ardeshir Shokrollahi; Fereshteh Zarghampour
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 362 - 373
• a: 7.1654 ± 0.0004 Å
• b: 21.1128 ± 0.0011 Å
• c: 19.3163 ± 0.001 Å
• α: 90°
• β: 99.442 ± 0.001°
• γ: 90°
• Cell volume: 2882.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No