Information card for entry 7153519

Structure parameters

• Formula: C16 H16 N3 O6 Tc
• Calculated formula: C16 H16 N3 O6 Tc
• SMILES: [Tc]12([NH2][C@H](C(=O)O2)Cc2[n]1cn(c2)Cc1ccccc1)(C#[O])(C#[O])C#[O].O
• Title of publication: Conjugation of a novel histidine derivative to biomolecules and labelling with [99mTc(OH2)3(CO)3]+Electronic supplementary information (ESI) available: complete 1H and 13C NMR spectra of 14, 15, 16 and 19. See http://www.rsc.org/suppdata/ob/b4/b405575f/
• Authors of publication: van Staveren, Dave R.; Mundwiler, Stefan; Hoffmanns, Ulrich; Pak, Jae Kyoung; Spingler, Bernhard; Metzler-Nolte, Nils; Alberto, Roger
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 18
• Pages of publication: 2593 - 2603
• a: 9.0094 ± 0.0005 Å
• b: 13.0282 ± 0.0007 Å
• c: 15.5661 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1827.1 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No