Information card for entry 1507359

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 nitrate complex
• Formula: C23 H25 N4 Na O9
• Calculated formula: C23 H25 N4 Na O9
• SMILES: [Na]12345([O]6CC[O]1CC[O]2CC[O]3c1c([O]4CC6)cc(NC(=O)Nc2ccccc2)cc1)[O]=N(O5)=O.N#CC
• 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: 8.7388 ± 0.0005 Å
• b: 11.2448 ± 0.0005 Å
• c: 15.3176 ± 0.0012 Å
• α: 101.248 ± 0.004°
• β: 95.301 ± 0.003°
• γ: 98.076 ± 0.003°
• Cell volume: 1450.48 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation wavelength: 0.50606 Å
• Diffraction radiation type: Xα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No