Information card for entry 4020149

Structure parameters

• Chemical name: 2-Ferrocenylsulfonyl-8-[(4-methylphenyl)sulfonyl]-5- [(4-vinylphenyl)sulfonyl]-2,5,8-triazatrindane
• Formula: C38.5 H35 Cl2.77 Fe N3 O6 S3
• Calculated formula: C38.5 H35 Cl2.76 Fe N3 O6 S3
• Title of publication: Transition Metal-Mediated Intramolecular [2+2+2] Cycloadditions of Cyclic Triynes and Enediynes
• Authors of publication: González, Ivan; Pla-Quintana, Anna; Roglans, Anna; Torrent, Anna; Moreno-Mañas, Marcial; Parella, Teodor; Benet-Buchholz, Jordi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2033 - 2041
• a: 14.3227 ± 0.0004 Å
• b: 11.6876 ± 0.0003 Å
• c: 26.106 ± 0.0008 Å
• α: 90°
• β: 102.836 ± 0.001°
• γ: 90°
• Cell volume: 4260.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No