Information card for entry 7055340

Structure parameters

• Formula: C56 H92 N6 O14 S4
• Calculated formula: C56 H92 N6 O14 S4
• SMILES: S1c2c3cc(cc2CN(CCN(CCN(Cc2cc(cc(c2SCC1)CN(CCN(CCN(C3)C(=O)COC)C(=O)COC)C(=O)COC)C(C)(C)C)C(=O)COC)C(=O)COC)C(=O)COC)C(C)(C)C.O=S(C)C.O=S(C)C
• 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: 12.894 ± 0.002 Å
• b: 13.432 ± 0.002 Å
• c: 20.463 ± 0.003 Å
• α: 91.86 ± 0.02°
• β: 100.24 ± 0.02°
• γ: 106.8 ± 0.02°
• Cell volume: 3325.5 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No