Information card for entry 7104074

Structure parameters

• Chemical name: 7,8,15,16, 23,24,31,32-Octabutyl-33,34,35,36,37,38-hexathia-heptacyclo [28,2,1^6,9^,1^10,13^,1^14,17^,1^22,25^,1^26,29^,1^1,30^]-1(32),6,8,10,12,14, 16,22,24,26,28,30-dodecaene-2,4,18,20-tetrayne
• Formula: C64 H76 S6
• Calculated formula: C64 H76 S6
• SMILES: c12c(c(c(c3ccc(c4sc(c(c4CCCC)CCCC)C#CC#Cc4c(c(c(c5ccc(c6sc(c(c6CCCC)CCCC)C#CC#C2)s5)s4)CCCC)CCCC)s3)s1)CCCC)CCCC
• Title of publication: C–C bond formation through oxidatively induced elimination of platinum complexes—A novel approach towards conjugated macrocycles
• Authors of publication: Fuhrmann, Gerda; Debaerdemaeker, Tony; Bäuerle, Peter
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 948 - 949
• a: 9.074 ± 0.001 Å
• b: 20.222 ± 0.002 Å
• c: 16.503 ± 0.002 Å
• α: 90°
• β: 104.87 ± 0.02°
• γ: 90°
• Cell volume: 2926.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No