Information card for entry 7112008

Structure parameters

• Formula: C46 H64 B2 Cl12 Fe Ir2 N8 O6
• Calculated formula: C46 H64 B2 Cl12 Fe Ir2 N8 O6
• Title of publication: Nano-sized heterometallic macrocycles based on 4-pyridinylboron-capped iron(II) clathrochelates: syntheses, structures and properties
• Authors of publication: Ying-Ying Zhang; Yue-Jian Lin; Guo-Xin Jin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2327
• a: 14.9176 ± 0.0011 Å
• b: 19.1802 ± 0.0014 Å
• c: 23.1519 ± 0.0017 Å
• α: 90°
• β: 104.435 ± 0.001°
• γ: 90°
• Cell volume: 6415.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No