Information card for entry 7028853

Structure parameters

• Formula: C12 H21 Cl N2 O Se
• Calculated formula: C12 H21 Cl N2 O Se
• SMILES: c12c3cccc1CN(C)(C)=[Se]2[N+](C3)(C)C.[Cl-].O
• Title of publication: Organoselenium(II) halides containing the pincer 2,6-(Me2NCH2)2C6H3 ligand‒an experimental and theoretical investigation.
• Authors of publication: Pop, Alexandra; Silvestru, Anca; Juárez-Pérez, Emilio José; Arca, Massimiliano; Lippolis, Vito; Silvestru, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 2221 - 2233
• a: 14.7558 ± 0.0018 Å
• b: 11.3558 ± 0.0014 Å
• c: 18.666 ± 0.002 Å
• α: 90°
• β: 109.722 ± 0.002°
• γ: 90°
• Cell volume: 2944.3 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No