Information card for entry 4020926

Structure parameters

• Common name: 4
• Formula: C9 H12 O S2
• Calculated formula: C9 H12 O S2
• SMILES: S1CCCCSC(=CC#C1)OC
• Title of publication: Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
• Authors of publication: Daniel B. Werz; Rolf Gleiter; Frank Rominger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 2945 - 2952
• a: 10.5789 ± 0.0002 Å
• b: 5.1685 ± 0.0001 Å
• c: 36.6393 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2003.33 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No