Information card for entry 2208871

Structure parameters

• Chemical name: 1,4-Bis(3,4-dicyanophenoxy)-2-butyne
• Formula: C20 H10 N4 O2
• Calculated formula: C20 H10 N4 O2
• SMILES: N#Cc1cc(OCC#CCOc2ccc(c(c2)C#N)C#N)ccc1C#N
• Title of publication: 1,4-Bis(3,4-dicyanophenoxy)-2-butyne
• Authors of publication: Yavuz Köysal; Ayşen Ağar; Nesuhi Akdemir; Şamil Işık
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1989 - o1990
• a: 22.023 ± 0.007 Å
• b: 9.57 ± 0.002 Å
• c: 8.339 ± 0.002 Å
• α: 90°
• β: 108.3 ± 0.02°
• γ: 90°
• Cell volume: 1668.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes