Information card for entry 4314481

Structure parameters

• Chemical name: 9-Bromo-6-N-(2-N',N'-dimethylaminoethylamino)-7,12-dihydroindolo- [3,2-d][1]benzazepine monoethanol solvate
• Formula: C22 H27 Br N4 O
• Calculated formula: C22 H27 Br N4 O
• SMILES: Brc1ccc2[nH]c3c4ccccc4N=C(NCCN(C)C)Cc3c2c1.OCC
• 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: 10.978 ± 0.002 Å
• b: 9.193 ± 0.002 Å
• c: 21.116 ± 0.004 Å
• α: 90°
• β: 94.93 ± 0.03°
• γ: 90°
• Cell volume: 2123.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No