Information card for entry 7203503

Structure parameters

• Formula: C42 H24 Fe4 N6 O S12
• Calculated formula: C42 H24 Fe4 N6 O S12
• SMILES: c1cccc2c1[n]1c(s2)S[Fe]23[O]45[Fe]6([n]7c8ccccc8sc7S2)[n]2c7ccccc7sc2S[Fe]14Sc1[n](c2ccccc2s1)[Fe]5(Sc1[n]3c2ccccc2s1)Sc1[n]6c2ccccc2s1
• Title of publication: Synthesis, characterization and nonlinear optical effects of M4(?4-O) core complexes with large two-photon absorption cross-section
• Authors of publication: Jian, Fangfang; Xiao, Hailian; Bai, Zhengshuai; Zhao, Pusu
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 3746
• a: 18.217 ± 0.006 Å
• b: 18.217 ± 0.006 Å
• c: 24.865 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7146 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No