Information card for entry 7706315

Structure parameters

• Formula: C51 H78 Fe2 N6 S2
• Calculated formula: C51 H78 Fe2 N6 S2
• SMILES: [Fe]1234[Fe]5(S1)(S2)N1C(=CC(=[N]5Cc2c(c5c(c(C[N]4=C(C=C(N3Cc3c(c(c(c(c3CC)C/N=C(/C=C(\NC5)C)C)CC)C1)CC)C)C)c2CC)CC)CC)C)C.CCCCCC
• Title of publication: Cleavage of cluster iron-sulfide bonds in cyclophane-coordinated Fe_nS_m complexes.
• Authors of publication: Buratto, William R.; Ferreira, Ricardo B.; Catalano, Vincent J.; García-Serres, Ricardo; Murray, Leslie J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 3
• Pages of publication: 816 - 821
• a: 12.5051 ± 0.0003 Å
• b: 12.9415 ± 0.0004 Å
• c: 15.0445 ± 0.0004 Å
• α: 89.953 ± 0.001°
• β: 87.636 ± 0.001°
• γ: 80.64 ± 0.001°
• Cell volume: 2400.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No