Information card for entry 2216469

Structure parameters

• Chemical name: 1,1,4,4-Tetrabenzyl-1,4-diphosphinane-1,4-diium dibromide deuterochloroform disolvate
• Formula: C34 H36 Br2 Cl6 D2 P2
• Calculated formula: C34 H38 Br2 Cl6 P2
• SMILES: C([P+]1(Cc2ccccc2)CC[P+](Cc2ccccc2)(Cc2ccccc2)CC1)c1ccccc1.[Br-].[Br-].ClC(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: 1,1,4,4-Tetrabenzyl-1,4-diphosphinane-1,4-diium dibromide deuterochloroform disolvate
• Authors of publication: Fild, Manfred; Krüger, Oana N.; Silaghi-Dumitrescu, Ioan; Thöne, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4525 - o4525
• a: 16.2692 ± 0.001 Å
• b: 17.5649 ± 0.001 Å
• c: 13.911 ± 0.0008 Å
• α: 90°
• β: 112.35 ± 0.003°
• γ: 90°
• Cell volume: 3676.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes