Information card for entry 4067927

Structure parameters

• Formula: C40 H47 N3 O6 S3
• Calculated formula: C40 H47 N3 O6 S3
• SMILES: S(=O)(=O)(N1CC#CCN(S(=O)(=O)c2ccc(cc2)C)[C@@H](C#C[C@H](N(S(=O)(=O)c2ccc(cc2)C)CC#CC1)CCC)CC(C)C)c1ccc(cc1)C.S(=O)(=O)(N1CC#CCN(S(=O)(=O)c2ccc(cc2)C)[C@H](C#C[C@@H](N(S(=O)(=O)c2ccc(cc2)C)CC#CC1)CCC)CC(C)C)c1ccc(cc1)C
• Title of publication: Rhodium(I)-Catalyzed [2 + 2 + 2] Cycloaddition Reactions of Triacetylenic 15-Membered Aza Macrocycles: A Comparative Structural Study
• Authors of publication: Brun, Sandra; Torrent, Anna; Pla-Quintana, Anna; Roglans, Anna; Fontrodona, Xavier; Benet-Buchholz, Jordi; Parella, Teodor
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 318
• a: 19.242 ± 0.012 Å
• b: 10.721 ± 0.007 Å
• c: 20.441 ± 0.013 Å
• α: 90°
• β: 95.836 ± 0.011°
• γ: 90°
• Cell volume: 4195 ± 5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No