Information card for entry 2009917

Structure parameters

• Chemical name: meso-2,2'-[1,6-Bis(methylamino)-3,4-dithia-1,6-hexanediyl]diphenol
• Formula: C18 H24 N2 O2 S2
• Calculated formula: C18 H24 N2 O2 S2
• SMILES: CN[C@H](CSSC[C@H](NC)c1c(O)cccc1)c1c(O)cccc1
• Title of publication: Refinement of a twinned structure with <i>SHELXL</i>93: <i>meso</i>-2,2'-[1,6-bis(methylamino)-3,4-dithia-1,6-hexanediyl]diphenol
• Authors of publication: Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1368 - 1370
• a: 6.618 ± 0.003 Å
• b: 7.436 ± 0.001 Å
• c: 19.242 ± 0.008 Å
• α: 90°
• β: 92.36 ± 0.02°
• γ: 90°
• Cell volume: 946.1 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections: 0.4129
• Weighted residual factors for significantly intense reflections: 0.2039
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No