Information card for entry 7051652

Structure parameters

• Formula: C26 H18 Se
• Calculated formula: C26 H18 Se
• SMILES: [Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccccc1
• 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: 9.8178 ± 0.0005 Å
• b: 15.3715 ± 0.0007 Å
• c: 12.2627 ± 0.0006 Å
• α: 90°
• β: 91.809 ± 0.001°
• γ: 90°
• Cell volume: 1849.69 ± 0.16 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 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: 0.031
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No