Information card for entry 1513118

Structure parameters

• Formula: C94 H76 N6 O28 Zn3
• Calculated formula: C94 H76 N6 O28 Zn3
• SMILES: [Zn]12([O]=C(O[Zn]3([O]1C(=O)CCN1C(=O)c4c5c(C1=O)cccc5ccc4)([O]=C(O3)CCN1C(=O)c3c4c(C1=O)cccc4ccc3)[OH]C)CCN1C(=O)c3cccc4c3c(C1=O)ccc4)([OH]C)(OC(=[O][Zn]1([O]2C(=O)CCN2C(=O)c3c4c(C2=O)cccc4ccc3)([O]=C(O1)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)[OH]C)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)[OH]C
• Title of publication: Synthesis and structure of a zinc(II)-carboxylate trimer containing the π···π stacking, 1,8-naphthalimide synthon: A supramolecular metal‒organic framework
• Authors of publication: Daniel L. Reger; Agota Debreczeni; Mark D. Smith
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2010
• Journal volume: 364
• Journal issue: 1
• Pages of publication: 10 - 15
• a: 11.326 ± 0.0006 Å
• b: 23.2384 ± 0.0013 Å
• c: 15.5072 ± 0.0008 Å
• α: 90°
• β: 101.858 ± 0.001°
• γ: 90°
• Cell volume: 3994.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No