Information card for entry 2239673

Structure parameters

• Chemical name: (η^6^-Benzene)(carbonato-κ^2^<i>O</i>,<i>O</i>')[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-κ<i>P</i>]ruthenium(II) chloroform trisolvate
• Formula: C33 H40 Cl9 O3 P Ru
• Calculated formula: C31 H38 Cl3 O3 P Ru
• SMILES: C(Cl)(Cl)Cl.C1(=O)O[Ru]23456([cH]7[cH]3[cH]4[cH]5[cH]6[cH]72)(O1)[P](Cc1cccc2ccccc12)(C1CCCCC1)C1CCCCC1
• Title of publication: (η^6^-Benzene)(carbonato-κ^2^<i>O</i>,<i>O</i>')[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-κ<i>P</i>]ruthenium(II) chloroform trisolvate
• Authors of publication: Gowrisankar, Saravanan; Neumann, Helfried; Spannenberg, Anke; Beller, Matthias
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: m272 - m273
• a: 22.173 ± 0.0004 Å
• b: 15.1385 ± 0.0003 Å
• c: 23.6954 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7953.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes