Information card for entry 2219840

Structure parameters

• Chemical name: 4,4'-[propane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile‒4,4'-[ethane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile [0.796(2)/0.204(2)]
• Formula: C18.81 H15.61 N4
• Calculated formula: C18.796 H15.592 N4
• SMILES: N#Cc1ccc(cc1)/C=N/CC(/N=C/c1ccc(cc1)C#N)C
• Title of publication: 4,4'-[Propane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile‒4,4'-[ethane-1,2-diylbis(nitrilomethylidyne)]dibenzonitrile [0.796(2)/0.204(2)]
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Kargar, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2124
• a: 9.237 ± 0.0002 Å
• b: 9.7769 ± 0.0002 Å
• c: 9.8169 ± 0.0002 Å
• α: 81.846 ± 0.001°
• β: 75.098 ± 0.001°
• γ: 67.421 ± 0.001°
• Cell volume: 790.15 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes