Information card for entry 4020246

Structure parameters

• Formula: C18 H16 N2 S6
• Calculated formula: C18 H16 N2 S6
• SMILES: C1(Sc2c(cc(c(c2)C#N)C#N)S1)=C1SC(=C(S1)SCCC)SCCC
• Authors of publication: Claudia Loosli; Chunyang Jia; Shi-Xia Liu; Marco Haas; Maryléne Dias; Eric Levillain; Antonia Neels; Gael Labat; Andreas Hauser; Silvio Decurtins
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 4988 - 4992
• a: 7.8493 ± 0.0009 Å
• b: 8.5693 ± 0.0009 Å
• c: 16.0885 ± 0.0018 Å
• α: 76.683 ± 0.008°
• β: 81.06 ± 0.009°
• γ: 71.79 ± 0.008°
• Cell volume: 996.24 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No