Information card for entry 7150857

Structure parameters

• Formula: C55 H66 Cl N7 O6
• Calculated formula: C55 H66 Cl N7 O6
• 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: 21.973 ± 0.0016 Å
• b: 14.2644 ± 0.0006 Å
• c: 16.7013 ± 0.0012 Å
• α: 90°
• β: 96.085 ± 0.006°
• γ: 90°
• Cell volume: 5205.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No