Information card for entry 4501241

Structure parameters

• Formula: C13 H15 Cl2 N O3 Ru
• Calculated formula: C13 H15 Cl2 N O3 Ru
• SMILES: [Ru]12345(Cl)(Cl)([NH2]c6ccc(cc6)C(=O)O)[cH]6[cH]5[cH]4[cH]3[cH]2[cH]16.O
• 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: 8.056 ± 0.006 Å
• b: 8.634 ± 0.006 Å
• c: 11.505 ± 0.008 Å
• α: 86.602 ± 0.01°
• β: 80.733 ± 0.009°
• γ: 76.736 ± 0.009°
• Cell volume: 768.5 ± 0.9 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: 0.0941
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No