Information card for entry 2223651

Structure parameters

• Chemical name: Bis(μ-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene- 1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
• Formula: C68 H52 Cd2 N4 O16
• Calculated formula: C68 H52 Cd2 N4 O16
• SMILES: c1ccc2c3[n]1[Cd]14([n]5cccc(c35)cc2)([O]=C(O1)c1cccc2c1ccc(O)c2)[O](C(=O)c1c2ccc(O)cc2ccc1)[Cd]12([n]3cccc5ccc6ccc[n]1c6c35)([O]=C(O2)c1cccc2cc(O)ccc12)[O]4C(=O)c1c2ccc(O)cc2ccc1.O.O.O.O
• Title of publication: Bis(μ-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
• Authors of publication: Liu, Chun-Sen; Hu, Min; Guo, Liang-Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1432 - m1433
• a: 11.7382 ± 0.0011 Å
• b: 15.1433 ± 0.0014 Å
• c: 18.2059 ± 0.0013 Å
• α: 90°
• β: 116.43 ± 0.004°
• γ: 90°
• Cell volume: 2897.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes