Information card for entry 2003999

Structure parameters

• Common name: 3,7-bis(tert-Butyl)-1,5,2,4,6,8-dithiatetrazocine
• Formula: C10 H18 N4 S2
• Calculated formula: C10 H18 N4 S2
• SMILES: CC(C1=NSN=C(N=S=N1)C(C)(C)C)(C)C
• Title of publication: 3,7-Di-<i>tert</i>-butyl-1,5,2,4,6,8-dithiatetrazocine
• Authors of publication: Parvez, M.; Boeré, R. T.; Derrick, S.; Moock, K. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2116 - 2118
• a: 19.244 ± 0.007 Å
• b: 19.244 ± 0.007 Å
• c: 9.651 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3095.2 ± 1.7 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.1339
• Weighted residual factors for significantly intense reflections: 0.1141
• Goodness-of-fit parameter for all reflections: 0.952
• Goodness-of-fit parameter for significantly intense reflections: 0.984
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No