Information card for entry 7206118

Structure parameters

• Formula: C16 H21 Cl2 N O3 Ru
• Calculated formula: C16 H21 Cl2 N O3 Ru
• SMILES: [Ru]12345(Cl)(Cl)([n]6ccc(cc6)C(=O)O)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.O
• Title of publication: Water vapour uptake and extrusion by a crystalline metallorganic solid based on half-sandwich Ru(ii) building-blocks
• Authors of publication: Bacchi, Alessia; Cantoni, Giulia; Chierotti, Michele R.; Girlando, Alberto; Gobetto, Roberto; Lapadula, Giuseppe; Pelagatti, Paolo; Sironi, Angelo; Zecchini, Matteo
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4365
• a: 15.725 ± 0.001 Å
• b: 15.839 ± 0.002 Å
• c: 7.4203 ± 0.0007 Å
• α: 90°
• β: 84.225 ± 0.002°
• γ: 90°
• Cell volume: 1838.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No