Information card for entry 7008523

Structure parameters

• Formula: C9 H10 Br1.28 I0.72 N2 Se
• Calculated formula: C9 H10 Br1.28 I0.722 N2 Se
• Title of publication: DFT calculations, structural and spectroscopic studies on the products formed between IBr and N,N'-dimethylbenzoimidazole-2(3H)-thione and -2(3H)-selone.
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 13
• Pages of publication: 2252 - 2258
• a: 13.404 ± 0.003 Å
• b: 9.997 ± 0.003 Å
• c: 9.485 ± 0.002 Å
• α: 90°
• β: 108.84 ± 0.01°
• γ: 90°
• Cell volume: 1202.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No