Information card for entry 2009385

Structure parameters

• Formula: C12 H22 N6 S2
• Calculated formula: C12 H22 N6 S2
• SMILES: CN1CCCCCCCCN(C2=NSN=C1N=S=N2)C
• Title of publication: Structure of a cyclophane containing a 1,5,2,4,6,8-dithiatetrazocine ring
• Authors of publication: Ho, D.M.; Pascal, R.A.Jr.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 108 - 110
• a: 8.497 ± 0.001 Å
• b: 20.881 ± 0.004 Å
• c: 9.541 ± 0.002 Å
• α: 90°
• β: 115.72 ± 0.01°
• γ: 90°
• Cell volume: 1525.1 ± 0.5 ų
• Cell temperature: 240 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0507
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No