Information card for entry 4036643

Structure parameters

• Formula: C8 H8 O2 Te
• Calculated formula: C8 H8 O2 Te
• SMILES: [Te]12C3=C(C=[O]1)CCCC3=CO2
• 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: 5.0396 ± 0.0003 Å
• b: 6.4746 ± 0.0005 Å
• c: 23.7857 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 776.11 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No