Information card for entry 7055339

Structure parameters

• Formula: C52 H74 N12 S2
• Calculated formula: C52 H74 N12 S2
• SMILES: c12c3cc(cc1CN(CCN(CCC#N)CCN(Cc1c(c(cc(c1)C(C)(C)C)CN(CCN(CCN(C3)CCC#N)CCC#N)CCC#N)SCCS2)CCC#N)CCC#N)C(C)(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: 19.481 ± 0.004 Å
• b: 9.905 ± 0.002 Å
• c: 26.74 ± 0.005 Å
• α: 90°
• β: 99.08 ± 0.03°
• γ: 90°
• Cell volume: 5095.1 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No