Information card for entry 4312656

Structure parameters

• Formula: C30 H59 Br6 N6 O1.5
• Calculated formula: C15 H28.5 Br3 N3 O0.75
• Title of publication: Systematic Evaluation of Molecular Recognition Phenomena. 3. Selective Diphosphate Binding to Isomeric Hexaazamacrocyclic Ligands Containing Xylylic Spacers
• Authors of publication: Carmen Anda; Antoni Llobet; Arthur E. Martell; Bruno Donnadieu; Teodor Parella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8545 - 8550
• a: 7.4653 ± 0.0004 Å
• b: 30.519 ± 0.003 Å
• c: 10.774 ± 0.0007 Å
• α: 90°
• β: 110.064 ± 0.007°
• γ: 90°
• Cell volume: 2305.7 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No