Information card for entry 4111178

Structure parameters

• Common name: [LZn3(OAc)2(H2O)] acetone
• Formula: C35 H40 N4 O16 Zn3
• Calculated formula: C35 H40 N4 O16 Zn3
• SMILES: [Zn]1234Oc5c(cccc5OC)C=[N]1OCCO[N]2=Cc1c2c5c(cc1)C=[N]1[Zn]67([O]5[Zn]([O]32)([O]=C(O4)C)([O]=C(O7)C)[OH2])[N](OCCO1)=Cc1c(c(ccc1)OC)O6.O=C(C)C
• Title of publication: Helical Metallohost-Guest Complexes via Site-Selective Transmetalation of Homotrinuclear Complexes
• Authors of publication: Shigehisa Akine; Takanori Taniguchi; Tatsuya Nabeshima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 15765 - 15774
• a: 9.891 ± 0.002 Å
• b: 25.669 ± 0.003 Å
• c: 17.0297 ± 0.001 Å
• α: 90°
• β: 110.182 ± 0.0007°
• γ: 90°
• Cell volume: 4058.2 ± 1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1564
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No