Information card for entry 7112007

Structure parameters

• Formula: C52 H70 B2 Cl12 Fe Ir2 N8 O6
• Calculated formula: C52 H70 B2 Cl12 Fe Ir2 N8 O6
• SMILES: [Ir]1234(Cl)(Cl)([n]5ccc([B]67O[N]8[Fe]9%10%11%12[N](O[B](O[N]%12=C%12C(=[N]%11O7)CCCC%12)(O[N]%10=C7C(=[N]9O6)CCCC7)c6cc[n]([Ir]79%10%11(Cl)(Cl)[c]%12([c]7([c]9([c]%10([c]%11%12C)C)C)C)C)cc6)=C6C=8CCCC6)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl.ClCCl.ClCCl.ClCCl
• 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: 10.557 ± 0.002 Å
• b: 16.941 ± 0.004 Å
• c: 20.082 ± 0.005 Å
• α: 106.9 ± 0.003°
• β: 90.895 ± 0.004°
• γ: 93.715 ± 0.004°
• Cell volume: 3427 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No