Information card for entry 2202903

Structure parameters

• Chemical name: Hexaquairon(II) dinitrate bis(dihexamethylenetetramine) tetrahydrate
• Formula: C12 H44 Fe N10 O16
• Calculated formula: C12 H44 Fe N10 O16
• SMILES: C1N2CN3CN1CN(C2)C3.N(=O)(=O)[O-].O.O.[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C1N2CN3CN1CN(C2)C3.N(=O)(=O)[O-].O.O
• Title of publication: Hexaquairon(II) dinitrate bis(dihexamethylenetetramine) tetrahydrate
• Authors of publication: Hai-Liang Zhu; Dong-Sheng Xia; Qing-Fu Zeng; Zao-Gui Wang; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: m1020 - m1021
• a: 9.104 ± 0.004 Å
• b: 9.349 ± 0.004 Å
• c: 9.7 ± 0.004 Å
• α: 87.743 ± 0.005°
• β: 75.674 ± 0.004°
• γ: 61.248 ± 0.005°
• Cell volume: 698.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes