Information card for entry 7051655

Structure parameters

• Formula: C26 H17 Cl Se
• Calculated formula: C26 H17 Cl Se
• SMILES: [Se](C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccc(cc1)Cl
• 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: 11.8868 ± 0.0006 Å
• b: 13.9067 ± 0.0007 Å
• c: 22.8836 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.8 ± 0.3 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No