Information card for entry 2216219

Structure parameters

• Chemical name: Diaquabis[5-(1H-tetrazol-5-ylamino-κN^4^)-1H-tetrazolato-κN^1^]iron(II) dihydrate
• Formula: C4 H12 Fe N18 O4
• Calculated formula: C4 H12 Fe N18 O4
• SMILES: n12nnnc2Nc2[n]([Fe]31([n]1nn[nH]c1Nc1n3nnn1)([OH2])[OH2])nn[nH]2.O.O
• Title of publication: Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-κ<i>N</i>^4^)-1<i>H</i>-tetrazolato-κ<i>N</i>^1^]iron(II) dihydrate
• Authors of publication: Guan, Yang-Fan; Wang, Dong-Yao; Dong, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3150 - m3150
• a: 7.6075 ± 0.0004 Å
• b: 14.9759 ± 0.0007 Å
• c: 6.8285 ± 0.0003 Å
• α: 90°
• β: 106.585 ± 0.003°
• γ: 90°
• Cell volume: 745.6 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes