Information card for entry 2220009

Structure parameters

• Common name: 1,8,16,23-Tetrakis(2-cyanobenzyl)bis-<i>p</i>-xylylbis-<i>m</i>-xylyldiamine
• Chemical name: 2,2',2'',2'''-[3,7,11,15-tetraaza-1(1,4),5(1,3),9(1,4),13(1,3)- tetrabenzenacyclohexadecaphane-3,7,11,15- tetrayltetramethylene]tetrabenzonitrile
• Formula: C64 H56 N8
• Calculated formula: C64 H56 N8
• SMILES: N#Cc1ccccc1CN1Cc2ccc(cc2)CN(Cc2cccc(c2)CN(Cc2ccc(CN(Cc3cc(C1)ccc3)Cc1ccccc1C#N)cc2)Cc1ccccc1C#N)Cc1ccccc1C#N
• Title of publication: 1,8,16,23-Tetrakis(2-cyanobenzyl)bis-<i>p</i>-xylylbis-<i>m</i>-xylyldiamine
• Authors of publication: Bai, Hong-Ye; Wu, Hua; Ma, Jian-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2142
• a: 9.084 ± 0.005 Å
• b: 10.999 ± 0.008 Å
• c: 14.16 ± 0.008 Å
• α: 73.26 ± 0.02°
• β: 73.012 ± 0.019°
• γ: 83.4 ± 0.02°
• Cell volume: 1295 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.152
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes