Information card for entry 4021819

Structure parameters

• Common name: 4b
• Formula: C17 H13 Br O2 Se
• Calculated formula: C17 H13 Br O2 Se
• SMILES: Brc1cccc2cccc(c12)[Se](=O)c1ccc(cc1)OC
• Title of publication: Structures of 1-(Arylseleninyl)naphthalenes: O, G, and Y Dependences in 8-G-1-[p-YC~6~H~4~Se(O)]C~10~H~6~
• Authors of publication: Satoko Hayashi; Hideki Wada; Takashi Ueno; Waro Nakanishi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5574 - 5585
• a: 4.936 ± 0.002 Å
• b: 11.336 ± 0.005 Å
• c: 13.923 ± 0.006 Å
• α: 108.452 ± 0.006°
• β: 98.946 ± 0.005°
• γ: 93.199 ± 0.004°
• Cell volume: 725.4 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No