Information card for entry 1515895

Structure parameters

• Formula: C31 H41 Cl F In N8 O10
• Calculated formula: C31 H41 Cl F In N8 O10
• SMILES: [In]123456OC(=O)C[N]76CC[N]3(CC[N]4(CC[N]5(CC7)CC(=O)O1)CC(=O)O2)CCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1.O.O.O
• Title of publication: Synthesis, characterization and biological evaluation of In(III) complexes anchored by DOTA-like chelators bearing a quinazoline moiety.
• Authors of publication: Garcia, Raquel; Kubíček, Vojtěch; Drahoš, Bohuslav; Gano, Lurdes; Santos, Isabel C.; Campello, Paula; Paulo, António; Tóth, Eva; Santos, Isabel
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 571 - 580
• a: 9.3886 ± 0.0003 Å
• b: 26.4945 ± 0.0008 Å
• c: 13.4424 ± 0.0004 Å
• α: 90°
• β: 93.837 ± 0.002°
• γ: 90°
• Cell volume: 3336.25 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No