Information card for entry 7113347

Structure parameters

• Chemical name: Ligand Hydrochloride
• Formula: C27 H23 Cl3 N4 O2
• Calculated formula: C27 H23 Cl3 N4 O2
• SMILES: ClC(Cl)Cl.O=C1N(CCN(Cc2nc3c(cc2)cccc3)Cc2nc3c(cc2)cccc3)C(=O)C=C1
• Title of publication: Site directed maleimide bifunctional chelators for the M(CO)3+ core (M =(99m)Tc, Re).
• Authors of publication: Banerjee, Sangeeta Ray; Babich, John W.; Zubieta, Jon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2005
• Journal issue: 13
• Pages of publication: 1784 - 1786
• a: 9.2492 ± 0.0008 Å
• b: 11.175 ± 0.001 Å
• c: 13.0963 ± 0.0011 Å
• α: 101.983 ± 0.002°
• β: 90.707 ± 0.002°
• γ: 101.991 ± 0.002°
• Cell volume: 1293.06 ± 0.19 ų
• Cell temperature: 96 ± 2 K
• Ambient diffraction temperature: 96 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No