Information card for entry 4503197

Structure parameters

• Formula: C42 H110 N6 O52 P6 Zn9
• Calculated formula: C42 H66 N6 O52 P6 Zn9
• SMILES: C1[C@@H]2C3[O]([Zn]([OH2])([OH2])([OH2])([O]=3)[OH2])[Zn]345[N]2(CCC1)CP12=[O][Zn]678OP9%10C[N]%11%12[C@@H](CCCC%11)C(=O)O[Zn]%11%12(O2)[O]=P2(C[N]%12%13[C@@H](CCCC%12)C(=O)O[Zn]%12%14%13[O]2[Zn]2%13([O]31)([O]%10%11)[O]1[Zn]3%10([O]=9)[N]9([C@@H](CCCC9)C9[O]3[Zn]([O]=9)([OH2])([OH2])([OH2])[OH2])CP1(O%12)=[O][Zn]13([N]9([C@H](CCCC9)C(=O)O1)CP(=[O]5)(O%14)[O]%133)[O]=P(C[N]16[C@H](CCCC1)C(=O)O7)(O%10)[O]82)O4.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Zinc(II) Phosphonate Cage Compounds Derived from Zn6(Zn)L6Centered Octahedral Cores
• Authors of publication: Guo, Ya-Qin; Yang, Bing-Ping; Song, Jun-Ling; Mao, Jiang-Gao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 600
• a: 15.4907 ± 0.0002 Å
• b: 13.5514 ± 0.0002 Å
• c: 19.6047 ± 0.0002 Å
• α: 90°
• β: 92.834 ± 0.001°
• γ: 90°
• Cell volume: 4110.4 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No