Information card for entry 7055338

Structure parameters

• Formula: C52 H80 N6 S2
• Calculated formula: C52 H80 N6 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: 27.2998 ± 0.0016 Å
• b: 10.028 ± 0.0006 Å
• c: 20.6463 ± 0.0011 Å
• α: 90°
• β: 111.911 ± 0.004°
• γ: 90°
• Cell volume: 5243.9 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No