Information card for entry 4504527

Structure parameters

• Formula: C36 H44 N4 O8 Zn
• Calculated formula: C36 H44 N4 O8 Zn
• SMILES: c1ccc2c3c4c(ccc[n]4[Zn](OC(=O)/C=C/c4ccc(cc4)N(C)C)(OC(=O)/C=C/c4ccc(cc4)N(C)C)[n]13)cc2.O.O.O.CCO
• 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: 17.438 ± 0.005 Å
• b: 11.626 ± 0.005 Å
• c: 17.477 ± 0.005 Å
• α: 90°
• β: 104.66 ± 0.05°
• γ: 90°
• Cell volume: 3428 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No