Information card for entry 4504528

Structure parameters

• Formula: C28 H36 N4 O8 Zn
• Calculated formula: C28 H28 N4 O8 Zn
• SMILES: [Zn]123([n]4ccccc4c4[n]1cccc4)([O]=C(O2)c1ccc(N(C)C)cc1)[O]=C(O3)c1ccc(N(C)C)cc1.O.O.O.O
• Title of publication: Water Clusters Gather Luminescent Zinc(II) Complexes around Hydrogen-Bonded Framework Structures and Associated Fluorescence Modulation
• Authors of publication: Das, Sanjib; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 187
• a: 12.904 ± 0.005 Å
• b: 14.885 ± 0.005 Å
• c: 16.565 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.161 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3056 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No