Information card for entry 4501240

Structure parameters

• Formula: C16 H17 Cl2 N O2 Ru
• Calculated formula: C16 H17 Cl2 N O2 Ru
• SMILES: [Ru]12345(Cl)(Cl)([NH2]c6ccc(C(=O)O)cc6)[cH]6[c]73[c]1([cH]2[cH]5[cH]46)CCC7
• Title of publication: Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units
• Authors of publication: Bacchi, Alessia; Cantoni, Giulia; Granelli, Matteo; Mazza, Simona; Pelagatti, Paolo; Rispoli, Gabriele
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5039
• a: 7.626 ± 0.008 Å
• b: 8.595 ± 0.009 Å
• c: 13.219 ± 0.014 Å
• α: 99.134 ± 0.015°
• β: 99.263 ± 0.014°
• γ: 103.57 ± 0.014°
• Cell volume: 813.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No