Information card for entry 1512218

Structure parameters

• Formula: C107 H91 N8 O17 S4
• Calculated formula: C107 H91 N8 O17 S4
• Title of publication: Hydrogen Bond Templated 1:1 Macrocyclization through an Olefin Metathesis/Hydrogenation Sequence
• Authors of publication: Trita, Andrada Stefania; Roisnel, Thierry; Mongin, Florence; Chevallier, Floris
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3798
• a: 13.6408 ± 0.0009 Å
• b: 14.9052 ± 0.001 Å
• c: 25.8964 ± 0.0017 Å
• α: 87.933 ± 0.003°
• β: 76.792 ± 0.004°
• γ: 72.673 ± 0.003°
• Cell volume: 4890.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No