Information card for entry 7053847

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-di(n-butyl)-1,3,8,10- tetramethylquinacridonediimine
• Chemical name: <i>N</i>,<i>N</i>-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-di(n-butyl)-1,3,8,10- tetramethylquinacridonediimine
• Formula: C44 H44 F2 N4
• Calculated formula: C44 H44 F2 N4
• SMILES: c1(ccc(cc1)N=C1c2c(C)cc(C)cc2N(c2cc3C(c4c(C)cc(C)cc4N(c3cc12)CCCC)=Nc1ccc(cc1)F)CCCC)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: 8.778 ± 0.005 Å
• b: 9.171 ± 0.006 Å
• c: 13.365 ± 0.008 Å
• α: 71.67 ± 0.03°
• β: 72.14 ± 0.02°
• γ: 62.81 ± 0.03°
• Cell volume: 891.4 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No