Information card for entry 7150858

Structure parameters

• Formula: C55 H66 N6 O9 S2
• Calculated formula: C55 H66 N6 O9 S2
• SMILES: O=C1Nc2cc(cc3c2Oc2c(NC(=O)Nc4c(Oc5c(NC(=O)Nc6c(Oc7c(N1)cccc7)cccc6)cccc5)cccc4)cc(cc2C3(C)C)C(C)(C)C)C(C)(C)C.S(=O)(C)C.S(=O)(C)C.OC
• Title of publication: Cyclic triureas—synthesis, crystal structures and properties
• Authors of publication: Meshcheryakov, Denys; Arnaud-Neu, Françoise; Böhmer, Volker; Bolte, Michael; Hubscher-Bruder, Véronique; Jobin, Emilie; Thondorf, Iris; Werner, Sabine
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1004 - 1014
• a: 13.819 ± 0.0008 Å
• b: 17.9176 ± 0.001 Å
• c: 21.6376 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5357.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No