Information card for entry 1507358

Structure parameters

• Chemical name: 1-(6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen -2-yl)-3-phenyl-urea sodium chloride complex
• Formula: C42 H52 Cl N4 Na O12
• Calculated formula: C42 H52 Cl N4 Na O12
• SMILES: [Na]12345([O]6c7c([O]3CC[O]2CC[O]4CC[O]1CC6)cc(NC(=O)Nc1ccccc1)cc7)[O]1CC[O]5CCOc2c(OCCOCC1)ccc(NC(=O)Nc1ccccc1)c2.[Cl-]
• Title of publication: Self-organized heteroditopic macrocyclic superstructures.
• Authors of publication: Barboiu, Mihail; Vaughan, Gavin; van der Lee, Arie
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 3073 - 3076
• a: 11.39 ± 0.002 Å
• b: 36.076 ± 0.005 Å
• c: 12.42 ± 0.002 Å
• α: 90°
• β: 107.9 ± 0.007°
• γ: 90°
• Cell volume: 4856.4 ± 1.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections: 0.3702
• Weighted residual factors for significantly intense reflections: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.50606 Å
• Diffraction radiation type: Xα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No