Information card for entry 7004011

Structure parameters

• Formula: C24 H28 Br N6 O2 Re S3
• Calculated formula: C24 H28 Br N6 O2 Re S3
• SMILES: [Re]123(SCC[N]3(CCS1)CCS2)C#[N]CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.O
• Title of publication: Rhenium and technetium complexes bearing quinazoline derivatives: progress towards a 99mTc biomarker for EGFR-TK imaging
• Authors of publication: Fernandes, Célia; Santos, Isabel C.; Santos, I.; Pietzsch, Hans-Jurgen; Kunstler, Jens-Uwe; Kraus, Werner; Rey, Ana; Margaritis, Nikos; Bourkoula, Athanasia; Chiotellis, Aris; Paravatou-Petsotas, Maria; Pirmettis, Ioannis
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 24
• Pages of publication: 3215 - 3225
• a: 7.806 ± 0.011 Å
• b: 11.379 ± 0.019 Å
• c: 16.234 ± 0.017 Å
• α: 91.294 ± 0.019°
• β: 91.37 ± 0.03°
• γ: 105.35 ± 0.02°
• Cell volume: 1390 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No