Information card for entry 7016830

Structure parameters

• Formula: C18 H16 O4 Se
• Calculated formula: C18 H16 O4 Se
• SMILES: [Se]12(OC(=O)c3cc(cc(c23)C(=O)O1)C(C)(C)C)c1ccccc1
• Title of publication: Synthesis and structural characterization of pincer type bicyclic diacyloxy- and diazaselenuranes.
• Authors of publication: Selvakumar, K.; Singh, Harkesh B.; Goel, Nidhi; Singh, Udai P.; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9858 - 9867
• a: 8.101 ± 0.0007 Å
• b: 10.8845 ± 0.0009 Å
• c: 17.6635 ± 0.0015 Å
• α: 90°
• β: 94.607 ± 0.004°
• γ: 90°
• Cell volume: 1552.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No