Information card for entry 7204518

Structure parameters

• Formula: C29 H22 N2
• Calculated formula: C29 H22 N2
• SMILES: c12ccccc1c1ccccc1cc2C1CC(c2ccccc2)=NN1c1ccccc1
• Title of publication: 1,3-Diphenyl-5-(9-phenanthryl)-4,5-dihydro-1H-pyrazole (DPPhP): structure, properties, and application in organic light-emitting diodes
• Authors of publication: C. Q. Ma; L. Q. Zhang; J. H. Zhou; X. S. Wang; B. W. Zhang; Y. Cao; P. Bugnon; M. Schaer; F. Nüesch; D. Q. Zhang; Y. Qiu
• Journal of publication: J. Mater. Chem.
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 3481 - 3486
• a: 8.3456 ± 0.0004 Å
• b: 9.1508 ± 0.0003 Å
• c: 27.9462 ± 0.0014 Å
• α: 90°
• β: 91.735 ± 0.002°
• γ: 90°
• Cell volume: 2133.24 ± 0.16 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: 0.1057
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No