Information card for entry 2239732

Structure parameters

• Chemical name: 3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile
• Formula: C26 H20 N2 O2
• Calculated formula: C26 H20 N2 O2
• SMILES: c1cc(cc2CCc3c(c12)c1c2ccc(cc2CCc1c(c3C#N)C#N)OC)OC
• Title of publication: 3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile
• Authors of publication: Sahasithiwat, Somboon; Sooksimuang, Thanasat; Kamtonwong, Siriporn; Parnchan, Waraporn; Kangkaew, Laongdao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o837
• a: 17.9533 ± 0.0007 Å
• b: 13.5533 ± 0.0007 Å
• c: 8.1417 ± 0.0004 Å
• α: 90°
• β: 95.785 ± 0.002°
• γ: 90°
• Cell volume: 1971 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes