Information card for entry 7051653

Structure parameters

• Formula: C28 H23 N Se
• Calculated formula: C28 H23 N Se
• SMILES: [Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccc(cc1)N(C)C
• 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: 9.6439 ± 0.0004 Å
• b: 11.2233 ± 0.0005 Å
• c: 20.4121 ± 0.0008 Å
• α: 74.692 ± 0.001°
• β: 87.418 ± 0.001°
• γ: 77.849 ± 0.001°
• Cell volume: 2083.08 ± 0.15 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No