Information card for entry 2015747

Structure parameters

• Common name: hexakis(4-cyanophenyl)benzene
• Chemical name: 4,4',4'',4''',4'''',4'''''-benzenehexaylhexabenzonitrile dichloromethane disolvate
• Formula: C50 H28 Cl4 N6
• Calculated formula: C50 H28 Cl4 N6
• SMILES: N#Cc1ccc(cc1)c1c(c2ccc(cc2)C#N)c(c2ccc(cc2)C#N)c(c(c1c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N.ClCCl.ClCCl
• Title of publication: A new pseudopolymorph of hexakis(4-cyanophenyl)benzene
• Authors of publication: Gagnon, Eric; Maly, Kenneth E.; Maris, Thierry; Wuest, James D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o4 - o6
• a: 11.0921 ± 0.0003 Å
• b: 19.3442 ± 0.0003 Å
• c: 20.1742 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4328.73 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes