Information card for entry 2234766

Structure parameters

• Chemical name: Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13- benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate
• Formula: C44 H70 Cl6 N10 Na2 O12
• Calculated formula: C44 H70 Cl6 N10 Na2 O12
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Na]12345(N=N#N)[O]=C(NCCCCCC)Nc6ccc7c(c6)[O]6CC[O]8CC[O]9CC[O]%10CC[O]7[Na]689%10(N=N#N)[O]=C(NCCCCCC)Nc6ccc7c(c6)[O]1CC[O]2CC[O]3CC[O]4CC[O]57
• Title of publication: Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate
• Authors of publication: Gilles, Arnaud; Barboiu, Mihail; Legrand, Yves-Marie; van der Lee, Arie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m609 - m610
• a: 7.8168 ± 0.0003 Å
• b: 9.9342 ± 0.0003 Å
• c: 18.5202 ± 0.0007 Å
• α: 82.32 ± 0.003°
• β: 83.459 ± 0.003°
• γ: 87.784 ± 0.003°
• Cell volume: 1415.58 ± 0.09 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes