Information card for entry 7051591

Structure parameters

• Formula: C12 H12 O Se2
• Calculated formula: C12 H12 O Se2
• SMILES: [Se](=O)(c1cccc2cccc(c12)[Se]C)C
• Title of publication: How does non-covalent Se⋯SeO interaction stabilize selenoxides at naphthalene 1,8-positions: structural and theoretical investigations
• Authors of publication: Hayashi, Satoko; Nakanishi, Waro; Furuta, Atsushi; Drabowicz, Jozef; Sasamori, Takahiro; Tokitoh, Norihiro
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 196
• a: 5.846 ± 0.0019 Å
• b: 14.473 ± 0.003 Å
• c: 14.149 ± 0.0016 Å
• α: 90°
• β: 97.66 ± 0.017°
• γ: 90°
• Cell volume: 1186.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No