Information card for entry 7051654

Structure parameters

• Formula: C27 H20 O Se
• Calculated formula: C27 H20 O Se
• SMILES: [Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccc(cc1)OC
• Title of publication: Structures and dynamic stereochemistry of 9-arylselanyltriptycenes: X-ray crystallographic, spectroscopic and theoretical investigations
• Authors of publication: Nakamoto, Takashi; Hayashi, Satoko; Nakanishi, Waro; Minoura, Mao; Yamamoto, Gaku
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1588
• a: 11.5331 ± 0.0011 Å
• b: 14.2581 ± 0.0014 Å
• c: 12.4437 ± 0.0012 Å
• α: 90°
• β: 91.798 ± 0.001°
• γ: 90°
• Cell volume: 2045.2 ± 0.3 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 4
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No