Information card for entry 2241622

Structure parameters

• Chemical name: (±)-[<i>trans</i>-Cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate
• Formula: C44 H46 Br2 Cl4 N2 P2
• Calculated formula: C44 H46 Br2 Cl4 N2 P2
• SMILES: c1(ccccc1)[P+](c1ccccc1)(N[C@@H]1CCCC[C@H]1N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.[Br-].C(Cl)Cl.c1(ccccc1)[P+](c1ccccc1)(N[C@H]1CCCC[C@@H]1N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.[Br-].C(Cl)Cl
• Title of publication: Crystal structure of (±)-[<i>trans</i>-cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate
• Authors of publication: Rodríguez Álvarez, Aurora; Tlahuext, Hugo; Grévy, Jean-Michel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 559 - 562
• a: 17.1911 ± 0.0002 Å
• b: 14.9027 ± 0.0002 Å
• c: 18.4492 ± 0.0002 Å
• α: 90°
• β: 114.255 ± 0.0015°
• γ: 90°
• Cell volume: 4309.35 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0386
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes