Information card for entry 7001619

Structure parameters

• Formula: C46 H80 N6 O6 S2
• Calculated formula: C46 H80 N6 O6 S2
• Title of publication: The first binucleating amino-thiophenolate macrocycles with pendant hydroxyethyl groups
• Authors of publication: Gressenbuch, Mathias; Kersting, Berthold
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5281 - 5283
• a: 19.8791 ± 0.0012 Å
• b: 10.6841 ± 0.0009 Å
• c: 22.6377 ± 0.0014 Å
• α: 90°
• β: 96.938 ± 0.005°
• γ: 90°
• Cell volume: 4772.8 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No