Information card for entry 7104860

Structure parameters

• Formula: C69 H56 Br6 Ga2 O19
• Calculated formula: C69 H54 Br6 Ga2 O19
• SMILES: [Ga]12345OC(=CC(=[O]5)[C@@H]5OC(C)(C)O[C@H]5C5=[O][Ga]67(OC(=CC(=[O]6)c6ccc(cc6)Br)[C@H]6[C@H](C(O2)=CC(=[O]1)c1ccc(Br)cc1)OC(C)(C)O6)([O]=C([C@H]1[C@H](C(=CC(=[O]3)c2ccc(Br)cc2)O4)OC(C)(C)O1)C=C(O7)c1ccc(cc1)Br)OC(=C5)c1ccc(cc1)Br)c1ccc(Br)cc1.O
• 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: 13.526 ± 0.001 Å
• b: 18.122 ± 0.001 Å
• c: 34.335 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8416.1 ± 0.8 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: 0.1023
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No