Information card for entry 2012465

Structure parameters

• Chemical name: 6,20-bis(2-hydroxyethyl)-6,20-diaza-3,9,17,23-hexaazoniatricyclo- [23.3.1.1.^11,15^]triaconta-1(29),11(30),12,14,25,27-hexaene tetrabromide tetrahydrate
• Formula: C28 H58 Br4 N6 O6
• Calculated formula: C28 H58 Br4 N6 O6
• SMILES: c1c2cccc1C[NH2+]CCN(CCO)CC[NH2+]Cc1cc(ccc1)C[NH2+]CCN(CC[NH2+]C2)CCO.[Br-].[Br-].O.O.[Br-].[Br-].O.O
• Title of publication: A novel binucleating macrocyclic ligand with two alcohol pendants
• Authors of publication: Yang, De-Xi; Li, Shu-An; Li, Dong-Feng; Tang, Wen-Xia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o11 - o13
• a: 10.179 ± 0.004 Å
• b: 7.933 ± 0.002 Å
• c: 23.776 ± 0.006 Å
• α: 90°
• β: 94.244 ± 0.019°
• γ: 90°
• Cell volume: 1914.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes