Information card for entry 2215358

Structure parameters

• Chemical name: Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-κ^3^N,O,O')iron(III) 18-crown-6 dihydrate
• Formula: C19 H35 Cl Fe N O15
• Calculated formula: C19 H35 Cl Fe N O15
• SMILES: [Fe]12([n]3c(cc(O)cc3C(=O)O2)C(=O)O1)([OH2])([OH2])Cl.O1CCOCCOCCOCCOCCOCC1.O.O
• Title of publication: Diaquachlorido(4-hydroxypyridine-2,6-carboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')iron(III) 18-crown-6 dihydrate
• Authors of publication: Guo-Wei Zhou; A-Qing Wu; Ming-Sheng Wang; Guo-Cong Guo; Jin-Shun Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2463 - m2464
• a: 7.7355 ± 0.0009 Å
• b: 10.4503 ± 0.0017 Å
• c: 17.185 ± 0.003 Å
• α: 77.971 ± 0.012°
• β: 89.779 ± 0.011°
• γ: 81.075 ± 0.011°
• Cell volume: 1341.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes