Information card for entry 4302300

Structure parameters

• Chemical name: (Thymidineiminodiacetato-O,O,N)dicarbonylnitrosylrhenium(I)
• Formula: C18 H21 N4 O12 Re
• Calculated formula: C18 H21 N4 O12 Re
• SMILES: [Re]12(N=O)(C#[O])(C#[O])[N](CC(=O)O1)(CC(=O)O2)CCN1C(=O)N(C=C(C)C1=O)[C@@H]1O[C@H](CO)[C@@H](O)C1
• 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: 6.991 ± 0.005 Å
• b: 9.738 ± 0.005 Å
• c: 32.511 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2213 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338540
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No