Information card for entry 4314477

Structure parameters

• Chemical name: N-(9-Bromo-7,12-dihydroindolo-[3,2-d][1]benzazepin-6-yliden)-N'- (1-pyridin-2-yl-ethyliden)-azin-5-ide-acetato-methanolo-copper(II) trimethanol solvate
• Formula: C29 H36 Br Cu N5 O6
• Calculated formula: C29 H36 Br Cu N5 O6
• SMILES: Brc1cc2c3CC4=N[N]5[Cu]([n]6c(C=5C)cccc6)(N4c4ccccc4c3[nH]c2cc1)(OC(=O)C)[OH]C.OC.OC.OC
• Title of publication: Highly Cytotoxic Copper(II) Complexes with Modified Paullone Ligands
• Authors of publication: Michael F. Primik; Gerhard Mühlgassner; Michael A. Jakupec; Olivier Zava; Paul J. Dyson; Vladimir B. Arion; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 302 - 311
• a: 9.2218 ± 0.0003 Å
• b: 12.6553 ± 0.0005 Å
• c: 13.7218 ± 0.0006 Å
• α: 107.719 ± 0.003°
• β: 90.188 ± 0.002°
• γ: 98 ± 0.002°
• Cell volume: 1508.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No