Information card for entry 7113647

Structure parameters

• Formula: C69 H54 Br6 Fe2 O18
• Calculated formula: C69 H54 Br6 Fe2 O18
• SMILES: [Fe]12345OC(=CC(=[O]1)[C@@H]1OC(C)(C)O[C@H]1C1=[O][Fe]67(OC(=C1)c1ccc(cc1)Br)([O]=C([C@H]1[C@H](C(C=C(O2)c2ccc(cc2)Br)=[O]3)OC(C)(C)O1)C=C(O6)c1ccc(cc1)Br)[O]=C([C@H]1[C@H](C(C=C(O4)c2ccc(cc2)Br)=[O]5)OC(C)(C)O1)C=C(O7)c1ccc(cc1)Br)c1ccc(cc1)Br
• Title of publication: Self-assembly of an unpolar enantiomerically pure helicate-type metalla-cryptand
• Authors of publication: Albrecht, Markus; Schmid, Sören; deGroot, Marita; Weis, Patrick; Fröhlich, Roland
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 20
• Pages of publication: 2526 - 2527
• a: 13.353 ± 0.008 Å
• b: 17.002 ± 0.006 Å
• c: 33.065 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7507 ± 6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2219
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104859
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No