Information card for entry 4318929

Structure parameters

• Formula: C16 H13 N2 O5 Re S
• Calculated formula: C16 H13 N2 O5 Re S
• SMILES: [Re]12(OC(=O)C[N]1(Cc1[n]2cccc1)Cc1sccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Bifunctional Single Amino Acid Chelates for Labeling of Biomolecules with the {Tc(CO)3}+ and {Re(CO)3}+ Cores. Crystal and Molecular Structures of [ReBr(CO)3(H2NCH2C5H4N)], [Re(CO)3{(C5H4NCH2)2NH}]Br, [Re(CO)3{(C5H4NCH2)2NCH2CO2H}]Br, [Re(CO)3{X(Y)NCH2CO2CH2CH3}]Br (X = Y = 2-pyridylmethyl; X = 2-pyridylmethyl, Y = 2-(1-methylimidazolyl)methyl; X = Y = 2-(1-methylimidazolyl)methyl), [ReBr(CO)3{(C5H4NCH2)NH(CH2C4H3S)}], and [Re(CO)3{(C5H4NCH2)N(CH2C4H3S)(CH2CO2)}]
• Authors of publication: Sangeeta Ray Banerjee; Murali K. Levadala; Neva Lazarova; Lihui Wei; John F. Valliant; Karin A. Stephenson; John W. Babich; Kevin P. Maresca; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6417 - 6425
• a: 17.2072 ± 0.0007 Å
• b: 8.5853 ± 0.0004 Å
• c: 11.5607 ± 0.0005 Å
• α: 90°
• β: 101.726 ± 0.001°
• γ: 90°
• Cell volume: 1672.21 ± 0.13 ų
• Cell temperature: 363 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No