Information card for entry 4309871

Structure parameters

• Chemical name: 7-(9-anthracenylmethyl)-3,11-dithia-7,17- diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
• Formula: C28 H30 N2 S2
• Calculated formula: C28 H30 N2 S2
• SMILES: c1cccc2c1c(c1c(c2)cccc1)CN1CCCSCc2cccc(n2)CSCCC1
• Title of publication: New Fluorescence PET Systems Based on N2S2 Pyridine-Anthracene-Containing Macrocyclic Ligands. Spectrophotometric, Spectrofluorimetric, and Metal Ion Binding Studies
• Authors of publication: Abel Tamayo; Carlos Lodeiro; Lluis Escriche; Jaume Casabó; Berta Covelo; Pablo González
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8105 - 8115
• a: 12.237 ± 0.005 Å
• b: 15.088 ± 0.005 Å
• c: 13.302 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.598 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2414.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No