Information card for entry 2218020

Structure parameters

• Chemical name: 6-(2-Chlorobenzylamino)purinium tetrachlorido(dimethyl sulfoxide-κ<i>O</i>)(nitrosyl-κ<i>N</i>)ruthenate(III) monohydrate
• Formula: C14 H19 Cl5 N6 O3 Ru S
• Calculated formula: C14 H19 Cl5 N6 O3 Ru S
• SMILES: [Ru]([O]=S(C)C)(Cl)(N=O)(Cl)(Cl)Cl.n1c[nH]c2c(c1NCc1c(Cl)cccc1)[nH+]cn2.O
• Title of publication: 6-(2-Chlorobenzylamino)purinium tetrachlorido(dimethyl sulfoxide-κ<i>O</i>)(nitrosyl-κ<i>N</i>)ruthenate(III) monohydrate
• Authors of publication: Trávníček, Zdeněk; Matiková-Maľarová, Miroslava; Štěpánková, Kamila
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m545 - m546
• a: 15.6229 ± 0.0005 Å
• b: 12.8014 ± 0.0004 Å
• c: 22.6866 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4537.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes