Information card for entry 1505064

Structure parameters

• Formula: C42 H54 Cl6 N2 O2
• Calculated formula: C42 H54 Cl6 N2 O2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.CCCCCCN1c2cc3c(cc2C(=O)c2c1ccc(c2)C(C)(C)C)N(CCCCCC)c1c(C3=O)cc(cc1)C(C)(C)C
• Title of publication: Alkyl and dendron substituted quinacridones: synthesis, structures, and luminescent properties.
• Authors of publication: Wang, Jia; Zhao, Yunfeng; Dou, Chuandong; Sun, Hui; Xu, Peng; Ye, Kaiqi; Zhang, Jingying; Jiang, Shimei; Li, Fei; Wang, Yue
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 19
• Pages of publication: 5082 - 5089
• a: 5.6794 ± 0.0001 Å
• b: 18.1714 ± 0.0008 Å
• c: 21.4441 ± 0.0001 Å
• α: 90°
• β: 96.877 ± 0.0007°
• γ: 90°
• Cell volume: 2197.17 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2711
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No