Information card for entry 7053850

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Bis(4-cyanophenyl)-<i>N</i>,<i>N</i>'-di(n-octyl) quinacridonediimine
• Chemical name: <i>N</i>,<i>N</i>-Bis(4-cyanophenyl)-<i>N</i>,<i>N</i>'-di(n-octyl) quinacridonediimine
• Formula: C50 H52 N6
• Calculated formula: C50 H52 N6
• SMILES: c12ccccc1N(c1cc3c(N(c4c(cccc4)C3=Nc3ccc(cc3)C#N)CCCCCCCC)cc1C2=Nc1ccc(cc1)C#N)CCCCCCCC
• Title of publication: Photophysical and electrochemical properties and temperature dependent geometrical isomerism in alkyl quinacridonediimines
• Authors of publication: Javed, Iqbal; Khurshid, Ayub; Arshad, Muhammad Nadeem; Wang, Yue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 752
• a: 8.8472 ± 0.0018 Å
• b: 9.2195 ± 0.0018 Å
• c: 14.044 ± 0.003 Å
• α: 84.46 ± 0.03°
• β: 76.26 ± 0.03°
• γ: 64.35 ± 0.03°
• Cell volume: 1003.1 ± 0.5 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 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: 0.1607
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No