Information card for entry 2230963

Structure parameters

• Chemical name: Di-μ-benzoato- κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'- bis[(benzoato-κ^2^O,<i>O</i>')(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cadmium]
• Formula: C52 H36 Cd2 N4 O8
• Calculated formula: C52 H36 Cd2 N4 O8
• SMILES: c12c3[n](ccc1)[Cd]145([O]=C(O1)c1ccccc1)([n]1cccc(c31)cc2)[O](C(=[O]4)c1ccccc1)[Cd]123([n]4c6c7c(ccc[n]17)ccc6ccc4)([O]5C(=[O]2)c1ccccc1)[O]=C(O3)c1ccccc1
• Title of publication: Di-μ-benzoato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium]
• Authors of publication: Li, Hong-Jin; Gao, Zhu-Qing; Gu, Jin-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m919
• a: 21.9 ± 0.02 Å
• b: 10.023 ± 0.011 Å
• c: 20.52 ± 0.02 Å
• α: 90°
• β: 103.759 ± 0.01°
• γ: 90°
• Cell volume: 4375 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No