Information card for entry 4036642

Structure parameters

• Formula: C14 H14 O2 Te
• Calculated formula: C14 H14 O2 Te
• SMILES: [Te]1C2C(=CC3=C1C(=O)CCC3)CCCC=2C=O
• 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: 9.2886 ± 0.0004 Å
• b: 14.636 ± 0.0005 Å
• c: 9.5487 ± 0.0004 Å
• α: 90°
• β: 103.428 ± 0.004°
• γ: 90°
• Cell volume: 1262.64 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No