Information card for entry 7015397

Structure parameters

• Formula: C64 H94 B2 F8 Fe N12 O16
• Calculated formula: C64 H94 B2 F8 Fe N12 O16
• SMILES: [Fe]123([n]4cc(NC(=O)OC(C)C)ccc4c4[n]1cc(NC(=O)OC(C)C)cc4)([n]1cc(NC(=O)OC(C)C)ccc1c1[n]2cc(NC(=O)OC(C)C)cc1)[n]1cc(NC(=O)OC(C)C)ccc1c1[n]3cc(NC(=O)OC(C)C)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(CC)CC.O(CC)CC.OC.OC
• Title of publication: Anion binding by metallo-receptors of 5,5'-dicarbamate-2,2'-bipyridine ligands.
• Authors of publication: Wu, Biao; Yang, Jin; Huang, Xiaojuan; Li, Shaoguang; Jia, Chuandong; Yang, Xiao-Juan; Tang, Ning; Janiak, Christoph
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 21
• Pages of publication: 5687 - 5696
• a: 18.4694 ± 0.0016 Å
• b: 19.7057 ± 0.0017 Å
• c: 23.748 ± 0.002 Å
• α: 90°
• β: 108.239 ± 0.001°
• γ: 90°
• Cell volume: 8208.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No