Information card for entry 2212335

Structure parameters

• Chemical name: Diaquabis[5-(pyrazin-2-yl)tetrazolato]iron(II)
• Formula: C10 H10 Fe N12 O2
• Calculated formula: C10 H10 Fe N12 O2
• SMILES: c12c3n(nnn3)[Fe]3([n]2ccnc1)([n]1c(cncc1)c1n3nnn1)([OH2])[OH2]
• Title of publication: Diaquabis[5-(pyrazin-2-yl)tetrazolato]iron(II)
• Authors of publication: Hong Deng; Yong-Cai Qiu; Rong-Hua Zeng; Feng Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m450 - m451
• a: 6.0326 ± 0.0005 Å
• b: 11.4804 ± 0.0007 Å
• c: 10.8416 ± 0.0007 Å
• α: 90°
• β: 105.454 ± 0.005°
• γ: 90°
• Cell volume: 723.71 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes