Information card for entry 2234661

Structure parameters

• Chemical name: <i>trans</i>-Diaquabis[5-(pyridine-3-carboxamido)tetrazolido- κ^2^<i>O</i>,<i>N</i>^1^]zinc dihydrate
• Formula: C14 H18 N12 O6 Zn
• Calculated formula: C14 H18 N12 O6 Zn
• SMILES: c1ncc(C2Nc3n([Zn]4(n5c(NC(c6cccnc6)=[O]4)nnn5)([O]=2)([OH2])[OH2])nnn3)cc1.O.O
• Title of publication: <i>trans</i>-Diaquabis[5-(pyridine-3-carboxamido)tetrazolido-κ^2^<i>O</i>,<i>N</i>^1^]zinc dihydrate
• Authors of publication: Li, Fang; Ou, Xiang-Ping; Huang, Chang-Cang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m653 - m654
• a: 7.2576 ± 0.0015 Å
• b: 12.008 ± 0.002 Å
• c: 11.917 ± 0.002 Å
• α: 90°
• β: 97.76 ± 0.03°
• γ: 90°
• Cell volume: 1029 ± 0.3 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: 0.0507
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes