Information card for entry 7150856

Structure parameters

• Formula: C63 H72 Cl6 N6 O6
• Calculated formula: C63 H72 Cl6 N6 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: 14.2014 ± 0.0019 Å
• b: 15.4184 ± 0.0019 Å
• c: 15.7438 ± 0.0017 Å
• α: 73.389 ± 0.009°
• β: 81.409 ± 0.01°
• γ: 66.041 ± 0.009°
• Cell volume: 3016.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.2809
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No