Information card for entry 4025601

Structure parameters

• Formula: C34 H40 D18 N8 O5 S3
• Calculated formula: C34 H40 D18 N8 O5 S3
• SMILES: C1(=O)N2CN(CN1Cc1cccc(CN3C(=O)N(Cc4cccc(C2)n4)CN(C3)C(C)(C)C)n1)C(C)(C)C.C([2H])([2H])([2H])S(C([2H])([2H])[2H])=O.C([2H])([2H])([2H])S(C([2H])([2H])[2H])=O.C([2H])([2H])([2H])S(C([2H])([2H])[2H])=O
• Title of publication: Alkali Metal Ions As Probes of Structure and Recognition Properties of Macrocyclic Pyridyl Urea Hosts
• Authors of publication: Kinkini Roy; Chun Wang; Mark D. Smith; Perry J. Pellechia; Linda S. Shimizu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5453 - 5460
• a: 25.3621 ± 0.0014 Å
• b: 16.7341 ± 0.0009 Å
• c: 18.5947 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7891.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No