Information card for entry 4305604

Structure parameters

• Formula: C12 H32 B2 Fe N12 O12 S12
• Calculated formula: C12 H31.188 B2 Fe N12 O12 S12
• 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: 7.6358 ± 0.0005 Å
• b: 11.7442 ± 0.0008 Å
• c: 12.4548 ± 0.0008 Å
• α: 115.918 ± 0.001°
• β: 98.786 ± 0.001°
• γ: 90.238 ± 0.001°
• Cell volume: 989.61 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0301
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No