Information card for entry 1571122

Structure parameters

• Common name: DMI-57
• Formula: C14 H10 O2 Se
• Calculated formula: C14 H10 O2 Se
• SMILES: [Se](c1ccc(cc1)C=O)c1ccc(cc1)C=O
• Title of publication: Metal Complexes Containing Homoleptic Diorganoselenium(II) Ligands: Synthesis, Characterization and Investigation of Optical Properties.
• Authors of publication: Dumitraș, Darius; Gal, Emese; Silvestru, Cristian; Pop, Alexandra
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2024
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 792
• a: 12.249 ± 0.0004 Å
• b: 7.5386 ± 0.0003 Å
• c: 12.9332 ± 0.0005 Å
• α: 90°
• β: 102.563 ± 0.001°
• γ: 90°
• Cell volume: 1165.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No