Information card for entry 4501237

Structure parameters

• Formula: C21 H29 Cl2 N O3 Ru
• Calculated formula: C21 H29 Cl2 N O3 Ru
• SMILES: [Ru]12345(Cl)(Cl)([NH2]c6ccc(cc6)/C=C/C(=O)O)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.OCC
• 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: 9.99 ± 0.01 Å
• b: 21.22 ± 0.03 Å
• c: 11.34 ± 0.02 Å
• α: 90°
• β: 107.72 ± 0.02°
• γ: 90°
• Cell volume: 2290 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No