Information card for entry 2232231

Structure parameters

• Chemical name: Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-κ<i>N</i>)urea](η^6^- hexamethylbenzene)ruthenium(II) chloroform monosolvate
• Formula: C22 H31 Cl6 N3 O Ru
• Calculated formula: C22 H31 Cl6 N3 O Ru
• SMILES: c1cc(cc[n]1[Ru]12345([c]6([c]1([c]2([c]3([c]4([c]56C)C)C)C)C)C)(Cl)Cl)CNC(=O)NCCCl.C(Cl)(Cl)Cl
• Title of publication: Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-κ<i>N</i>)urea](η^6^-hexamethylbenzene)ruthenium(II) chloroform monosolvate
• Authors of publication: Auzias, Mathieu; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1613
• a: 15.0947 ± 0.0016 Å
• b: 13.3402 ± 0.001 Å
• c: 15.4847 ± 0.0016 Å
• α: 90°
• β: 116.026 ± 0.011°
• γ: 90°
• Cell volume: 2801.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes