Information card for entry 4308106

Structure parameters

• Chemical name: 6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine
• Formula: C22 H18 N4
• Calculated formula: C22 H18 N4
• SMILES: c1ccc2[nH]c3c4ccccc4N=C(NCc4ncccc4)Cc3c2c1
• 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: 8.919 ± 0.002 Å
• b: 19.849 ± 0.004 Å
• c: 20.229 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3581.2 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No