Information card for entry 4346422

Structure parameters

• Formula: C52 H128 Cd7 Cl22 N12 Se6
• Calculated formula: C52 H128 Cd7 Cl22 N12 Se6
• SMILES: C(Cl)Cl.C(Cl)Cl.C([NH]1[Cd]2([Cl]3[Cd]4([NH](C(C)(C)C)[Se][NH]4C(C)(C)C)(Cl)[Cl][Cd]45([Cl]2)([Cl][Cd]23([NH](C(C)(C)C)[Se][NH]2C(C)(C)C)Cl)[Cl][Cd]2([Cl]([Cd]3([NH](C(C)(C)C)[Se][NH]3C(C)(C)C)(Cl)[Cl]5)[Cd]3([NH](C(C)(C)C)[Se][NH]3C(C)(C)C)(Cl)[Cl]4)([NH](C(C)(C)C)[Se][NH]2C(C)(C)C)Cl)([NH](C(C)(C)C)[Se]1)Cl)(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Mercury- and cadmium-assisted [2 + 2] cyclodimerization of tert-butylselenium diimide.
• Authors of publication: Karhu, Aino J.; Rautiainen, J. Mikko; Oilunkaniemi, Raija; Chivers, Tristram; Laitinen, Risto S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9499 - 9508
• a: 13.821 ± 0.005 Å
• b: 14.266 ± 0.005 Å
• c: 16.301 ± 0.005 Å
• α: 65.554 ± 0.005°
• β: 85.791 ± 0.005°
• γ: 62.335 ± 0.005°
• Cell volume: 2563.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No