Information card for entry 7012347

Structure parameters

• Formula: C36 H70 N8 O29 Re6
• Calculated formula: C36 H60 N8 O29 Re6
• SMILES: [Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].N12CC[NH2+]Cc3cccc(c3)C[NH2+]CCN(CC[NH2+]Cc3cccc(C[NH2+]CC1)c3)CC[NH2+]Cc1cccc(C[NH2+]CC2)c1.O.O.O.O.O
• Title of publication: Towards promising oxoanion extractants: azacages and open-chain counterparts
• Authors of publication: David Farrell; Karsten Gloe; Kerstin Gloe; Gudrun Goretzki; Vickie McKee; Jane Nelson; Mark Nieuwenhuyzen; Ibolya Pál; Holger Stephan; Raewyn M. Town; Kathrin Wichmann
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1961 - 1968
• a: 14.8844 ± 0.001 Å
• b: 12.5582 ± 0.0008 Å
• c: 16.5916 ± 0.0011 Å
• α: 90°
• β: 112.729 ± 0.001°
• γ: 90°
• Cell volume: 2860.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No