Information card for entry 7015977

Structure parameters

• Formula: C24 H24 Br4 Fe3 N6 S6
• Calculated formula: C24 H24 Br8 Fe3 N6 S6
• SMILES: Cc1[n]2c(cs1)c1csc(C)[n]1[Fe]132([n]2c(C)scc2c2csc(C)[n]12)[n]1c(C)scc1c1csc(C)[n]31.Br[Fe](Br)(Br)[Br-].Br[Fe](Br)(Br)[Br-]
• Title of publication: Synthesis, characterization, mechanochromism and photochromism of [Fe(dm4bt)(3)][FeCl(4)](2) and [Fe(dm4bt)(3)][FeBr(4)](2), along with the investigation of steric influence on spin state.
• Authors of publication: Abedi, Anita; Safari, Nasser; Amani, Vahid; Khavasi, Hamid Reza
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6877 - 6885
• a: 12.9677 ± 0.0018 Å
• b: 12.9677 ± 0.0018 Å
• c: 43.692 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6362.9 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No