Information card for entry 4021780

Structure parameters

• Chemical name: 9,10,diphenylphenanthrene
• Formula: C26 H18
• Calculated formula: C26 H18
• SMILES: c1cccc2c(c(c3ccccc3c12)c1ccccc1)c1ccccc1
• Title of publication: Generation of Benzocyclobutadiene Derivatives from Zirconaindene Derivatives
• Authors of publication: Chao Chen; Chanjuan Xi; Yuanyuan Liu; Xiaoyin Hong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5373 - 5376
• a: 26.953 ± 0.003 Å
• b: 26.953 ± 0.003 Å
• c: 9.978 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7249 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.3153
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No