Information card for entry 4305606

Structure parameters

• Formula: C30 H48 B2 Fe N16 O4 S12
• Calculated formula: C30 H48 B2 Fe N16 O4 S12
• SMILES: C(N(C)C)=[O][Fe]([S]=C1N([BH](N2C(=S)SC(C)=N2)N2C(=S)SC(C)=N2)N=C(C)S1)([S]=C1N([BH](N2C(=S)SC(C)=N2)N2C(=S)SC(C)=N2)N=C(C)S1)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: A Second-Generation Janus Scorpionate Ligand: Controlling Coordination Modes in Iron(II) Complexes by Steric Modulation
• Authors of publication: Rosalice M. Silva; Chengeto Gwengo; Sergey V. Lindeman; Mark D. Smith; Gary J. Long; Fernande Grandjean; James R. Gardinier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7233 - 7242
• a: 8.7128 ± 0.0001 Å
• b: 11.5535 ± 0.0001 Å
• c: 12.9955 ± 0.0001 Å
• α: 84.981 ± 0.001°
• β: 81.012 ± 0.001°
• γ: 81.008 ± 0.001°
• Cell volume: 1273.56 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No