Information card for entry 2210399

Structure parameters

• Chemical name: Aqua[N^1^-(2-oxidobenzylideneamino)-3-azapentane-1,5-diamine]iron(II) chloride
• Formula: C11 H18 Cl Fe N3 O2
• Calculated formula: C11 H18 Cl Fe N3 O2
• SMILES: [Fe]123(Oc4ccccc4C=[N]1CC[NH]2CC[NH2]3)[OH2].[Cl-]
• Title of publication: Aqua[<i>N</i>^1^-(2-oxidobenzylideneamino)-3-azapentane-1,5-diamine]iron(II) chloride
• Authors of publication: Chen, Kun; Wang, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2305 - m2306
• a: 9.059 ± 0.004 Å
• b: 13.679 ± 0.005 Å
• c: 10.8 ± 0.005 Å
• α: 90°
• β: 101.88 ± 0.01°
• γ: 90°
• Cell volume: 1309.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes