Information card for entry 2209192

Structure parameters

• Chemical name: catena-Poly[[[(pyrazino[2,3-f][1,10]phenanthroline)zinc(II)]-μ- cyclohexane-1,4-dicarboxylato] dihydrate]
• Formula: C22 H22 N4 O6 Zn
• Calculated formula: C22 H22 N4 O6 Zn
• SMILES: [Zn]123([n]4cccc5c4c4c(ccc[n]14)c1c5nccn1)([O]=C(C1CCC(C(=O)[O-])CC1)O2)[O]=C(C1CCC(C2=[O][Zn]4([n]5cccc6c5c5c(ccc[n]45)c4c6nccn4)O2)CC1)O3.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)zinc(II)]-μ-cyclohexane-1,4-dicarboxylato] dihydrate]
• Authors of publication: Guang-Bo Che
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1378 - m1380
• a: 8.1707 ± 0.0016 Å
• b: 15.052 ± 0.003 Å
• c: 17.136 ± 0.003 Å
• α: 90°
• β: 90.02 ± 0.03°
• γ: 90°
• Cell volume: 2107.5 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes