Information card for entry 1542627

Structure parameters

• Formula: C23 H25 N2 O6 Re
• Calculated formula: C23 H25 N2 O6 Re
• SMILES: C(#[O])[Re]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[c]3([cH]45)C(=O)NCCCN1Cc2cc(c(cc2CC1)OC)OC
• Title of publication: (99m)Tc-Cyclopentadienyl Tricarbonyl Chelate-Labeled Compounds as Selective Sigma-2 Receptor Ligands for Tumor Imaging.
• Authors of publication: Li, Dan; Chen, Yuanyuan; Wang, Xia; Deuther-Conrad, Winnie; Chen, Xin; Jia, Bing; Dong, Chengyan; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2016
• Journal volume: 59
• Journal issue: 3
• Pages of publication: 934 - 946
• a: 9.569 ± 0.002 Å
• b: 9.937 ± 0.003 Å
• c: 12.748 ± 0.003 Å
• α: 89.068 ± 0.005°
• β: 68.454 ± 0.005°
• γ: 84.701 ± 0.005°
• Cell volume: 1122.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No