Information card for entry 2215697

Structure parameters

• Common name: Pentaaqua(1,3,5-triazinanyl-2,4,6-trione)iron(II) 1,3,5-triazinanate-2,4,6-trione dihydrate
• Chemical name: Pentaaqua(isocyanurato)iron(II) isocyanurate dihydrate
• Formula: C6 H18 Fe N6 O13
• Calculated formula: C6 H18 Fe N6 O13
• SMILES: C1(=O)NC(=O)NC([O-])=N1.O=C1N([Fe]([OH2])([OH2])([OH2])([OH2])[OH2])C(=O)NC(=O)N1.O.O
• Title of publication: Pentaaqua(isocyanurato)iron(II) isocyanurate dihydrate
• Authors of publication: Liu, Mao-Sheng; Zhou, Zheng-Yuan; Zhu, Li-Cai; Zhou, Xiu-Xia; Cai, Yue-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2578
• a: 14.0563 ± 0.0002 Å
• b: 6.6947 ± 0.0001 Å
• c: 17.2336 ± 0.0003 Å
• α: 90°
• β: 97.408 ± 0.001°
• γ: 90°
• Cell volume: 1608.19 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes