Information card for entry 4330860

Structure parameters

• Formula: C20 H50 Cl4 Mg2 N4 P2 Se6
• Calculated formula: C20 H50 Cl4 Mg2 N4 P2 Se6
• SMILES: [Mg]1234([Se]=P5([Se]1[Mg]16([Se]5)([Se]=P([Se]31)([Se]4)CCC)[N](CC[N]6(C)C)(C)C)CCC)[N](CC[N]2(C)C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Preparations of Metal Trichalcogenophosphonates from Organophosphonate Esters
• Authors of publication: Robert P. Davies; Laura Patel; Andrew J. P. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11594 - 11601
• a: 10.1998 ± 0.0003 Å
• b: 10.281 ± 0.0004 Å
• c: 10.4612 ± 0.0004 Å
• α: 68.813 ± 0.004°
• β: 76.831 ± 0.003°
• γ: 86.348 ± 0.003°
• Cell volume: 995.74 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No