Information card for entry 7055342

Structure parameters

• Formula: C48 H84 N6 O4 S2
• Calculated formula: C48.01 H84 N6 O4 S2
• Title of publication: Synthesis and structural chemistry of bicyclic hexaaza-dithia macrocycles containing pendant donor groups
• Authors of publication: Gressenbuch, Mathias; Lehmann, Ulrike; Kersting, Berthold
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5731
• a: 27.58 ± 0.004 Å
• b: 9.948 ± 0.002 Å
• c: 19.845 ± 0.003 Å
• α: 90°
• β: 109.5 ± 0.02°
• γ: 90°
• Cell volume: 5132.5 ± 1.6 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: 0.0875
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No