Information card for entry 2220232

Structure parameters

• Chemical name: 4,4'-[butane-1,4-diylbis(nitrilomethylidyne)]dibenzonitrile
• Formula: C20 H18 N4
• Calculated formula: C20 H18 N4
• SMILES: N#Cc1ccc(cc1)/C=N/CCCC/N=C/c1ccc(cc1)C#N
• Title of publication: A second monoclinic polymorph of 4,4'-[butane-1,4-diylbis(nitrilomethylidyne)]dibenzonitrile
• Authors of publication: Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2388
• a: 4.9958 ± 0.0001 Å
• b: 14.8164 ± 0.0002 Å
• c: 11.6633 ± 0.0002 Å
• α: 90°
• β: 97.31 ± 0.001°
• γ: 90°
• Cell volume: 856.3 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes