Information card for entry 4341678

Structure parameters

• Formula: C27 H21 N3 O
• Calculated formula: C27 H21 N3 O
• SMILES: O=C1N(N=C(/C1=C(/Nc1cccc2ccccc12)c1ccccc1)C)c1ccccc1
• Title of publication: Synthesis, Structure, and Antiproliferative Activity of Ruthenium(II) Arene Complexes with N,O-Chelating Pyrazolone-Based β-Ketoamine Ligands.
• Authors of publication: Pettinari, Riccardo; Marchetti, Fabio; Pettinari, Claudio; Petrini, Agnese; Scopelliti, Rosario; Clavel, Catherine M.; Dyson, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120142422003
• a: 9.924 ± 0.005 Å
• b: 18.158 ± 0.006 Å
• c: 11.927 ± 0.004 Å
• α: 90°
• β: 105.92 ± 0.02°
• γ: 90°
• Cell volume: 2066.8 ± 1.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No