Information card for entry 4317668

Structure parameters

• Common name: 6Zn-cluster
• Formula: C88 H108 Cl4 N16 O12 P4 Zn6
• Calculated formula: C88 H108 Cl4 N16 O12 P4 Zn6
• SMILES: c1(cc(C)[nH][n]1[Zn]12[O]=P3(O[Zn]([n]4c(cc(C)[nH]4)C)([O]=P(O2)(O[Zn]([n]2c(cc([nH]2)C)C)([O]=P(O1)(c1ccccc1)O[Zn]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)Cl)Cl)c1ccccc1)OP(=[O][Zn]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)Cl)(O[Zn]([n]1c(cc([nH]1)C)C)(O3)Cl)c1ccccc1)c1ccccc1)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: New Structural Forms in Molecular Metal Phosphonates: Novel Tri- and Hexanuclear Zinc(II) Cages Containing Phosphonate and Pyrazole Ligands
• Authors of publication: Vadapalli Chandrasekhar; Savariraj Kingsley; Brian Rhatigan; Matthew K. Lam.; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1030 - 1032
• a: 12.7594 ± 0.002 Å
• b: 14.5816 ± 0.002 Å
• c: 15.1866 ± 0.002 Å
• α: 97.4881 ± 0.005°
• β: 94.3542 ± 0.007°
• γ: 112.064 ± 0.006°
• Cell volume: 2572.2 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.3339
• Weighted residual factors for all reflections included in the refinement: 0.3484
• Goodness-of-fit parameter for all reflections included in the refinement: 2.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No