Information card for entry 4302301

Structure parameters

• Chemical name: Carbonylnitrosyl(3-thiapentyliminodiacetato-O,O',N,S)rhenium(I)
• Formula: C9 H13 N2 O6 Re S
• Calculated formula: C9 H13 N2 O6 Re S
• SMILES: [Re]123(N=O)(C#[O])[S](CC[N]1(CC(=O)O2)CC(=O)O3)CC
• Title of publication: Organometallic [Re(CO)3]+ and [Re(CO)2(NO)]2+ Labeled Substrates for Human Thymidine Kinase 1
• Authors of publication: Struthers, Harriet; Hagenbach, Adelheid; Abram, Ulrich; Schibli, Roger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5154 - 5163
• a: 13.419 ± 0.001 Å
• b: 6.827 ± 0.001 Å
• c: 14.785 ± 0.001 Å
• α: 90°
• β: 106.83 ± 0.01°
• γ: 90°
• Cell volume: 1296.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338541
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No