Information card for entry 2311703

Structure parameters

• Common name: Compound_4
• Formula: C20 H12 Br2 Se2
• Calculated formula: C20 H12 Br2 Se2
• SMILES: [Se](c1cccc2cccc(c12)Br)[Se]c1cccc2cccc(c12)Br
• Title of publication: Nature of E₂X₂ σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.
• Authors of publication: Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 2
• Pages of publication: 265 - 275
• a: 7.8394 ± 0.0001 Å
• b: 8.0986 ± 0.0002 Å
• c: 15.065 ± 0.0004 Å
• α: 90.941 ± 0.001°
• β: 101.888 ± 0.001°
• γ: 111.093 ± 0.001°
• Cell volume: 868.92 ± 0.03 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No