Information card for entry 7005064

Structure parameters

• Formula: C126 H88 Fe2 N16 O22
• Calculated formula: C126 H88 Fe2 N16 O22
• SMILES: c1cccc2c3cc4cc5[n]3[Fe]36([n]12)([n]1c5cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1cc(c2cc(cc(c3cccc(c5cc7c8cccc[n]8[Fe]89%10([n]7c(c5)c5[n]8cccc5)[n]5ccccc5c5[n]9c(cc(c5)c5cccc(c7cc(c8cc4ccc8)cc(c7)C)c5)c4[n]%10cccc4)c3)c2)C)ccc1)c1[n]6cccc1.N#CC.N#CC.O=C([O-])c1c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O.OC(=O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=O)[O-].O.O.O.N#CC.N#CC.O.O.O
• Title of publication: Design, characterization, and X-ray structure of an interlocked dinuclear chair-like metallomacrocycle: [Fe(II)2(3,5-bis(2,2':6',2''-terpyridin-4'-phen-3-yl)toluene)2][4PF6-].
• Authors of publication: Eryazici, Ibrahim; Wang, Pingshan; Moorefield, Charles N.; Panzer, Matthew; Durmus, Semih; Shreiner, Carol D.; Newkome, George R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 626 - 628
• a: 13.6606 ± 0.0017 Å
• b: 14.6604 ± 0.0018 Å
• c: 15.285 ± 0.0019 Å
• α: 96.396 ± 0.002°
• β: 98.395 ± 0.002°
• γ: 98.598 ± 0.002°
• Cell volume: 2966.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No