Information card for entry 4067928

Structure parameters

• Formula: C41 H49 N3 O7 S3
• Calculated formula: C41 H49 N3 O7 S3
• SMILES: S(=O)(=O)(N1C(c2c3CN(S(=O)(=O)c4ccc(cc4)C)Cc3c3CN(S(=O)(=O)c4ccc(cc4)C)Cc3c2C1)C(C)(C)C)c1ccc(cc1)C.O1CCCC1
• 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: 29.726 ± 0.008 Å
• b: 11.085 ± 0.003 Å
• c: 24.76 ± 0.007 Å
• α: 90°
• β: 96.319 ± 0.005°
• γ: 90°
• Cell volume: 8109 ± 4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.1836
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No