Information card for entry 7055343

Structure parameters

• Formula: C48 H80 N6 O4 S2
• Calculated formula: C48 H80 N6 O4 S2
• SMILES: c12c3cc(cc1CN(C)CCN(C(=O)OC(C)(C)C)CCN(C)Cc1c(c(cc(c1)C(C)(C)C)CN(C)CCN(C(=O)OC(C)(C)C)CCN(C)C3)SCCS2)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: 13.007 ± 0.003 Å
• b: 10.269 ± 0.002 Å
• c: 19.285 ± 0.004 Å
• α: 90°
• β: 97.5 ± 0.03°
• γ: 90°
• Cell volume: 2553.8 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No