Information card for entry 2234153

Structure parameters

• Chemical name: i>catena</i>-Poly[[bis(μ~3~-5-hydroxyisophthalato)bis(pyrazino[2,3- <i>f</i>][1,10]phenanthroline)dicadmium] dihydrate]
• Formula: C44 H28 Cd2 N8 O12
• Calculated formula: C44 H28 Cd2 N8 O12
• SMILES: [Cd]1234([n]5cccc6c7c(c8ccc[n]1c8c56)nccn7)[O]=C(c1cc(cc(c1)O)C1=[O][Cd]56(O1)([n]1cccc7c8c(c9ccc[n]5c9c17)nccn8)[O]=C(c1cc(cc(c1)O)C(=[O]3)O4)O[Cd]1([n]3cccc4c5c(c7ccc[n]1c7c34)nccn5)[O]=C(c1cc(cc(c1)C(=O)[O-])O)O6)O[Cd]1([n]3cccc4c5c(c6ccc[n]1c6c34)nccn5)[O]=C(c1cc(cc(c1)C(=O)[O-])O)O2.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[bis(μ~3~-5-hydroxyisophthalato)bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)dicadmium] dihydrate]
• Authors of publication: Zhao, Peng-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m477 - m478
• a: 8.6754 ± 0.0013 Å
• b: 15.1114 ± 0.0017 Å
• c: 15.629 ± 0.003 Å
• α: 92.903 ± 0.016°
• β: 97.143 ± 0.013°
• γ: 95.515 ± 0.009°
• Cell volume: 2019.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes