Information card for entry 4308108

Structure parameters

• Chemical name: 9-Bromo-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine
• Formula: C22 H17 Br N4
• Calculated formula: C22 H17 Br N4
• SMILES: Brc1ccc2[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: 11.0629 ± 0.0005 Å
• b: 19.584 ± 0.0009 Å
• c: 8.693 ± 0.0005 Å
• α: 90°
• β: 94.466 ± 0.003°
• γ: 90°
• Cell volume: 1877.67 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No