Information card for entry 2019844

Structure parameters

• Common name: PPBD
• Chemical name: <i>N</i>^1^-Phenyl-<i>N</i>^4^-[(<i>E</i>)-(pyren-1-yl)methylidene]benzene-1,4-diamine
• Formula: C29 H20 N2
• Calculated formula: C29 H20 N2
• SMILES: N(=C\c1c2c3c(ccc4c3c(ccc4)cc2)cc1)/c1ccc(Nc2ccccc2)cc1
• Title of publication: Crystal structure ofN1-phenyl-N4-[(E)-(pyren-1-yl)methylidene]benzene-1,4-diamine
• Authors of publication: Faizi, Md. Serajul Haque; Prisyazhnaya, Elena V.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 261
• a: 13.0433 ± 0.0006 Å
• b: 12.27 ± 0.0005 Å
• c: 13.4981 ± 0.0007 Å
• α: 90°
• β: 114.269 ± 0.002°
• γ: 90°
• Cell volume: 1969.34 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes