Information card for entry 7011752

Structure parameters

• Formula: C31 H28 Cl F3 N4 O3 Ru S
• Calculated formula: C31 H28 Cl F3 N4 O3 Ru S
• SMILES: [Ru]123456(Cl)([c]7([c]1([c]2([c]3([c]4([c]57C)C)C)C)C)C)[n]1c2c(ccc1)c1nc3ccccc3nc1c1ccc[n]6c21.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Coligand tuning of the DNA binding properties of bioorganometallic (η6-arene)ruthenium(II) complexes of the type [(η6-arene)Ru(amino acid)(dppz)]n+ (dppz = dipyrido[3,2-a:2',3'-c]phenazine), n = 1‒3
• Authors of publication: André Frodl; Diran Herebian; William S. Sheldrick
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 3664 - 3673
• a: 8.9378 ± 0.0018 Å
• b: 9.6093 ± 0.0019 Å
• c: 35.235 ± 0.007 Å
• α: 90°
• β: 95.54 ± 0.03°
• γ: 90°
• Cell volume: 3012.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No