Information card for entry 2211974

Structure parameters

• Chemical name: catena-Poly[[[bis(1,10-phenanthroline)cadmium(II)]- μ-naphthalene-2,6-dicarboxylato] monohydrate]
• Formula: C36 H24 Cd N4 O5
• Calculated formula: C36 H24 Cd N4 O5
• SMILES: [Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O[Cd]12(OC(=O)c3ccc4c(c3)ccc(c4)C(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: <i>catena</i>-Poly[[[bis(1,10-phenanthroline)cadmium(II)]-μ-naphthalene-2,6-dicarboxylato] monohydrate]
• Authors of publication: Ye, Ling; Ye, Jun-Wei; Ye, Kai-Qi; Wang, Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m75 - m77
• a: 12.413 ± 0.004 Å
• b: 18.573 ± 0.005 Å
• c: 12.555 ± 0.004 Å
• α: 90°
• β: 93.97 ± 0.014°
• γ: 90°
• Cell volume: 2887.6 ± 1.5 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: 0.0308
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes