Information card for entry 2238928

Structure parameters

• Chemical name: Bis(2,2'-bipyridine)[1,9-bis(diphenylphosphanyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-<i>a</i>]pyrimidin-5-ium]ruthenium(II) hexafluoridophosphate dibromide dichloromethane disolvate monohydrate
• Formula: C53 H54 Br2 Cl4 F6 N7 O P3 Ru
• Calculated formula: C53 H54 Br2 Cl4 F6 N7 O P3 Ru
• Title of publication: Bis(2,2'-bipyridine)[1,9-bis(diphenylphosphanyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-<i>a</i>]pyrimidin-5-ium]ruthenium(II) hexafluoridophosphate dibromide dichloromethane disolvate monohydrate
• Authors of publication: Shang, Congcong; Vendier, Laure; Sutra, Pierre; Igau, Alain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m640 - m641
• a: 16.177 ± 0.0004 Å
• b: 20.984 ± 0.0005 Å
• c: 16.673 ± 0.0004 Å
• α: 90°
• β: 96.654 ± 0.002°
• γ: 90°
• Cell volume: 5621.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No