Information card for entry 4020427

Structure parameters

• Formula: C15 H18 N6 O4 S2
• Calculated formula: C15 H18 N6 O4 S2
• SMILES: s1nc(n2c1ncc2)N(CCCCNS(=O)(=O)c1c(N(=O)=O)cccc1)C
• Authors of publication: Regis Leung-Toung; Tim F. Tam; Yanqing Zhao; Craig D. Simpson; Wanren Li; Denis Desilets; Khashayar Karimian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 6230 - 6241
• a: 8.201 ± 0.0002 Å
• b: 12.235 ± 0.0003 Å
• c: 35.164 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3528.33 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No