Information card for entry 4509788

Structure parameters

• Formula: C52 H40 N6
• Calculated formula: C52 H40 N6
• SMILES: c1(c2c(cccc2)cc2ccccc12)c1nn(cc1)Cc1ccc(Cn2nc(c3c4ccccc4cc4ccccc34)cc2)cc1.n1ccccc1.n1ccccc1
• 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: 8.9025 ± 0.0018 Å
• b: 26.442 ± 0.005 Å
• c: 8.7233 ± 0.0017 Å
• α: 90°
• β: 100 ± 0.03°
• γ: 90°
• Cell volume: 2022.3 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No