Information card for entry 7047712

Structure parameters

• Formula: C16 H19.9 Cl2 N3 O2.45 Ru S3
• Calculated formula: C16 H19.9 Cl2.01 N3 O2.45 Ru S3
• Title of publication: Ru(ii)-Peptide bioconjugates with the cppH linker (cppH = 2-(2'-pyridyl)pyrimidine-4-carboxylic acid): synthesis, structural characterization, and different stereochemical features between organic and aqueous solvents.
• Authors of publication: Battistin, Federica; Siegmund, Daniel; Balducci, Gabriele; Alessio, Enzo; Metzler-Nolte, Nils
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 2
• Pages of publication: 400 - 414
• a: 17.795 ± 0.0017 Å
• b: 13.851 ± 0.0008 Å
• c: 11.484 ± 0.0014 Å
• α: 90°
• β: 104.985 ± 0.015°
• γ: 90°
• Cell volume: 2734.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No