Information card for entry 7102355

Structure parameters

• Formula: C35 H48 Fe2 N16 O S4
• Calculated formula: C35 H48 Fe2 N16 O S4
• Title of publication: An unprecedented co-crystal including a cis-high-spin and a trans-low-spin FeII complex molecule.
• Authors of publication: Bréfuel, Nicolas; Duhayon, Carine; Shova, Sergiu; Tuchagues, Jean-Pierre
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5223 - 5225
• a: 9.3641 ± 0.0013 Å
• b: 17.591 ± 0.002 Å
• c: 28.103 ± 0.003 Å
• α: 90°
• β: 108.48 ± 0.01°
• γ: 90°
• Cell volume: 4390.5 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No