Information card for entry 4509791

Structure parameters

• Formula: C40 H26 N4
• Calculated formula: C40 H26 N4
• SMILES: c1(c2ccccc2cc2ccccc12)c1nn(cc1)c1ccc(n2nc(c3c4ccccc4cc4ccccc34)cc2)cc1
• Title of publication: Anthracene-Arrangement-Dependent Emissions of Crystals of 9-Anthrylpyrazole Derivatives
• Authors of publication: Zhang, Zuolun; Zhang, Yu; Yao, Dandan; Bi, Hai; Javed, Iqbal; Fan, Yan; Zhang, Hongyu; Wang, Yue
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5069
• a: 8.8701 ± 0.0018 Å
• b: 10.946 ± 0.002 Å
• c: 15.512 ± 0.003 Å
• α: 90°
• β: 93 ± 0.03°
• γ: 90°
• Cell volume: 1504 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No