Information card for entry 7150989

Structure parameters

• Formula: C72 H80 N8 O13
• Calculated formula: C72 H80 N8 O13
• SMILES: O=C1Nc2c(Oc3c(NC(=O)Nc4c(Oc5c(NC(=O)Nc6c(Oc7c(NC(=O)Nc8c(Oc9c(N1)cccc9)cccc8)cccc7)cccc6)cccc5)cccc4)cccc3)cccc2.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Cyclic tetraureas with variable flexibility ‒ synthesis, crystal structures and properties
• Authors of publication: Meshcheryakov, Denys; Arnaud-Neu, Françoise; Böhmer, Volker; Bolte, Michael; Cavaleri, Julien; Hubscher-Bruder, Véronique; Thondorf, Iris; Werner, Sabine
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 3244 - 3255
• a: 25.808 ± 0.002 Å
• b: 19.667 ± 0.002 Å
• c: 25.792 ± 0.002 Å
• α: 90°
• β: 93.206 ± 0.007°
• γ: 90°
• Cell volume: 13071 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.2012
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.562
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No