Information card for entry 7014027

Structure parameters

• Formula: C36 H80 O16 P4 Zn6
• Calculated formula: C36 H80 O16 P4 Zn6
• SMILES: [Zn]12([O]=P3(O[Zn]4([O]5CCCC5)[O]=P5([O]6[Zn]78([O]3[Zn]3([O]8(CC)[Zn]67([O]3P(=[O][Zn](O5)([O]3CCCC3)[O]=P(O2)(O4)C(C)(C)C)(O1)C(C)(C)C)CC)CC)CC)C(C)(C)C)C(C)(C)C)[O]1CCCC1
• Title of publication: Molecular zinc phosphonates: synthesis and X-ray crystal structures of [[(ZnMe)4(THF)2][tBuPO3]2] and [[(ZnEt)3(Zn(THF))3][tBuPO3]4[mu3-OEt]].
• Authors of publication: Anantharaman, Ganapathi; Chandrasekhar, Vadapalli; Walawalkar, Mrinalini G.; Roesky, Herbert W.; Vidovic, Denis; Magull, Jorg; Noltemeyer, Mathias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 1271 - 1275
• a: 12.512 ± 0.003 Å
• b: 13.218 ± 0.003 Å
• c: 16.542 ± 0.003 Å
• α: 89.39 ± 0.03°
• β: 85.99 ± 0.03°
• γ: 78.1 ± 0.03°
• Cell volume: 2670.4 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No