Information card for entry 4067930

Structure parameters

• Formula: C34 H35 Cl2 N3 O6 S3
• Calculated formula: C33.99 H34.98 Cl2 N3 O6 S3
• 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: 17.866 ± 0.003 Å
• b: 17.866 ± 0.003 Å
• c: 9.887 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2733.1 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No