Information card for entry 2201865

Structure parameters

• Formula: C50 H43 Fe2 N5 O16
• Calculated formula: C50 H43 Fe2 N5 O16
• SMILES: [Fe]12([OH2])([OH2])(OC(=O)c3[n]1c1c(cc3)cccc1)OC(=O)c1[n]2c2c(cc1)cccc2.[Fe]12([OH2])([OH2])(OC(=O)c3[n]1c1c(cc3)cccc1)OC(=O)c1[n]2c2c(cc1)cccc2.O=C(O)c1nc2c(cc1)cccc2.O.O
• Title of publication: <i>cis</i>-Diaquabis(quinoline-2-carboxylato-κ^2^<i>N,O</i>)iron(II)‒quinoline-2-carboxylic acid‒water (2/1/2)
• Authors of publication: Okabe, Nobuo; Muranishi, Yasunori
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: m220 - m222
• a: 12.662 ± 0.003 Å
• b: 13.438 ± 0.003 Å
• c: 16.34 ± 0.003 Å
• α: 97.2 ± 0.02°
• β: 101.94 ± 0.02°
• γ: 117.79 ± 0.01°
• Cell volume: 2326 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No