Information card for entry 7051656

Structure parameters

• Formula: C26 H17 N O2 Se
• Calculated formula: C26 H17 N O2 Se
• SMILES: [Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccc(cc1)N(=O)=O
• 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: 7.9805 ± 0.0004 Å
• b: 14.0346 ± 0.0007 Å
• c: 34.5168 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3866 ± 0.3 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No