Information card for entry 4036644

Structure parameters

• Formula: C8 H8 O2 Se
• Calculated formula: C8 H8 O2 Se
• SMILES: [Se]12=C3C(=CO2)CCCC3=CO1
• Title of publication: Synthesis, Structure, and Bonding of 1-Oxa-6,6aλ(4)- chalcogenopentalenes and Related Derivatives; The Role of Intramolecular Coordination.
• Authors of publication: Prasad, Poonam Rajesh; Selvakumar, Karuthapandi; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3214 - 3226
• a: 7.8765 ± 0.0004 Å
• b: 8.1219 ± 0.0005 Å
• c: 13.0249 ± 0.0007 Å
• α: 74.478 ± 0.005°
• β: 76.975 ± 0.004°
• γ: 89.917 ± 0.004°
• Cell volume: 780.65 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1105
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No