Information card for entry 4505249

Structure parameters

• Chemical name: diaqua(15-crown-5)iron(II) nitrate
• Formula: C10 H24 Fe N2 O13
• Calculated formula: C10 H24 Fe N2 O13
• SMILES: [Fe]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: [M(H2O)2(15-crown-5)](NO3)2: A System Rich in Polymorphic and Modulated Phases†
• Authors of publication: Hao, Xiang; Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2225
• a: 14.664 ± 0.002 Å
• b: 14.192 ± 0.002 Å
• c: 25.991 ± 0.003 Å
• α: 90°
• β: 96.23 ± 0.01°
• γ: 90°
• Cell volume: 5377.1 ± 1.2 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No