Information card for entry 7021464

Structure parameters

• Formula: C22 H35 N3 O6 Ru S3
• Calculated formula: C22 H35 N3 O6 Ru S3
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[cH]1[Ru]134567([NH2][C@@H](C2)C(=O)[O-])[NH2]CCN1S(=O)(=O)c1ccc(cc1)C.CS(C)=O.CS(C)=O
• Title of publication: Phenylalanine - a biogenic ligand with flexible η(6)- and η(6):κ(1)-coordination at ruthenium(ii) centres.
• Authors of publication: Reiner, Thomas; Jantke, Dominik; Miao, Xiao-He; Marziale, Alexander N.; Kiefer, Florian J.; Eppinger, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8692 - 8703
• a: 10.3903 ± 0.001 Å
• b: 12.1363 ± 0.0009 Å
• c: 12.9158 ± 0.0013 Å
• α: 103.591 ± 0.008°
• β: 111.663 ± 0.009°
• γ: 108.65 ± 0.008°
• Cell volume: 1313.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No