Information card for entry 2004211

Structure parameters

• Chemical name: 7,19,28-trithiatetracyclo[11,11,7,1^3,23^,1^11,15^]tritriaconta- 1,3(32),11,12,14,23- hexaene-4,9,16,22,25,30-hexayne
• Formula: C31 H20 Cl2 S3
• Calculated formula: C30.55 H19.1 Cl1.1 S3
• SMILES: S1CC#Cc2cc3cc(c2)C#CCSCC#Cc2cc(cc(c2)C#CC1)C#CCSCC#C3.ClCCl
• Title of publication: A Precursor to Highly Unsaturated Cyclophanes: 7,19,28-Trithiatetracyclo[11.11.7.1^3,23^.1^11,15^]tritriaconta-1,3(32),11(33),12,14,23-hexaene-4,9,16,22,25,30-hexayne
• Authors of publication: Mague, J. T.; Ensley, H. E.; Mahadevan, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2595 - 2598
• a: 13.934 ± 0.002 Å
• b: 14.316 ± 0.002 Å
• c: 7.101 ± 0.002 Å
• α: 97.86 ± 0.01°
• β: 103.79 ± 0.02°
• γ: 79.6 ± 0.01°
• Cell volume: 1346.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for significantly intense reflections: 3.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No