Information card for entry 2210731

Structure parameters

• Chemical name: catena-Poly[[[(4-aminobenzoato-κN)aqua(2,2'-diamino-4,4'-bithiazole-κ^2^N,N')- nickel(II)]-μ-4-aminobenzoato-κ^2^N:O] monohydrate]
• Formula: C20 H22 N6 Ni O6 S2
• Calculated formula: C20 H22 N6 Ni O6 S2
• SMILES: [Ni]1([n]2c(scc2c2[n]1c(sc2)N)N)([NH2]c1ccc(C(=O)[O-])cc1)(OC(=O)c1ccc(N)cc1)([OH2])[NH2]c1ccc(C(=O)O[Ni]2([n]3c(scc3c3[n]2c(sc3)N)N)([NH2]c2ccc(C(=O)[O-])cc2)[OH2])cc1.O.O
• Title of publication: <i>catena</i>-Poly[[[(4-aminobenzoato-κ<i>N</i>)aqua(2,2'-diamino-4,4'-bithiazole-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-4-aminobenzoato-κ^2^<i>N</i>:<i>O</i>] monohydrate]
• Authors of publication: Bing-Xin Liu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2670 - m2672
• a: 23.383 ± 0.003 Å
• b: 9.082 ± 0.002 Å
• c: 10.929 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2320.9 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes