Information card for entry 4308109

Structure parameters

• Chemical name: (OC-6-14)-Dichlorobis(dimethyl sulfoxide)(6-(E)-[alpha-picolyl- kappaN]-7,12-dihydroindolo[3,2-d][1]benzazepine]ruthenium(II) diethanol solvate
• Formula: C30 H42 Cl2 N4 O4 Ru S2
• Calculated formula: C30 H42 Cl2 N4 O4 Ru S2
• SMILES: [Ru]1(Cl)(Cl)([S](=O)(C)C)([S](=O)(C)C)[N](=C2Nc3c(c4[nH]c5ccccc5c4C2)cccc3)Cc2[n]1cccc2.OCC.OCC
• Title of publication: The First Ruthenium-Based Paullones: Syntheses, X-ray Diffraction Structures, and Spectroscopic and Antiproliferative Properties in Vitro
• Authors of publication: Wolfgang F. Schmid; Stefanie Zorbas-Seifried; Roland O. John; Vladimir B. Arion; Michael A. Jakupec; Alexander Roller; Markus Galanski; Ion Chiorescu; Haralabos Zorbas; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3645 - 3656
• a: 15.366 ± 0.003 Å
• b: 7.5306 ± 0.0015 Å
• c: 29.65 ± 0.006 Å
• α: 90°
• β: 104.11 ± 0.03°
• γ: 90°
• Cell volume: 3327.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No