Information card for entry 4318928

Structure parameters

• Formula: C17.5 H23 Br Cl N5 O5.5 Re
• Calculated formula: C17.5 H22 Br Cl N5 O5.5 Re
• SMILES: [Re]12([N](Cc3[n]1ccn3C)(Cc1[n]2ccn1C)CC(=O)OCC)(C#[O])(C#[O])C#[O].[Br-].ClCCl.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: 11.5363 ± 0.0006 Å
• b: 13.1898 ± 0.0006 Å
• c: 16.4933 ± 0.0008 Å
• α: 89.356 ± 0.001°
• β: 74.907 ± 0.001°
• γ: 76.216 ± 0.001°
• Cell volume: 2349.8 ± 0.2 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: 0.0694
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No