Information card for entry 7200987

Structure parameters

• Formula: C52 H76 N2 O2
• Calculated formula: C52 H76 N2 O2
• SMILES: c12ccccc1c(=O)c1c(n2CCCCCCCCCCCCCCCC)cc2c(=O)c3c(cccc3)n(c2c1)CCCCCCCCCCCCCCCC
• Title of publication: Polymorphs and luminescent properties of a cetyl substituted quinacridone derivative
• Authors of publication: Fan, Yan; Song, Weifeng; Yu, Dingyi; Ye, Kaiqi; Zhang, Jingying; Wang, Yue
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1716
• a: 16.912 ± 0.003 Å
• b: 9.83 ± 0.002 Å
• c: 15.129 ± 0.003 Å
• α: 90°
• β: 114.41 ± 0.03°
• γ: 90°
• Cell volume: 2290.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No