Information card for entry 2311702

Structure parameters

• Common name: Compound_3
• Formula: C20 H12 Cl2 Se2
• Calculated formula: C20 H12 Cl2 Se2
• SMILES: [Se]([Se]c1cccc2cccc(c12)Cl)c1cccc2cccc(c12)Cl
• 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: 7.8933 ± 0.0001 Å
• b: 29.1713 ± 0.0004 Å
• c: 14.4594 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3329.39 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No