Information card for entry 1550845

Structure parameters

• Chemical name: 2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
• Formula: C20 H34 N6 S2
• Calculated formula: C20 H34 N6 S2
• Title of publication: 2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
• Authors of publication: Gasque, Laura; Zermeño, Edgar; Bernès, Sylvain
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190441
• a: 16.8114 ± 0.0006 Å
• b: 16.8114 ± 0.0006 Å
• c: 17.8288 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5038.8 ± 0.3 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes