Information card for entry 7053849

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Bis(3,5-dimethylphenyl)-<i>N</i>,<i>N</i>'-di(n-butyl)-2,9- difluoroquinacridonediimine
• Chemical name: <i>N</i>,<i>N</i>-Bis(3,5-dimethylphenyl)-<i>N</i>,<i>N</i>'-di(n-butyl)-2,9- difluoroquinacridonediimine
• Formula: C44 H44 F2 N4
• Calculated formula: C44 H44 F2 N4
• SMILES: c1(cc2C(=Nc3cc(C)cc(c3)C)c3c(N(c2cc1)CCCC)cc1c(N(c2ccc(cc2C1=Nc1cc(C)cc(c1)C)F)CCCC)c3)F
• 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: 16.453 ± 0.003 Å
• b: 7.222 ± 0.0014 Å
• c: 31.554 ± 0.01 Å
• α: 90°
• β: 110.38 ± 0.03°
• γ: 90°
• Cell volume: 3514.7 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No