Information card for entry 7710646

Structure parameters

• Common name: bis(mu2-sulfido)-bis(L-histidinato-O,N,N')-dioxo-di-tungsten(V) hydrate (6:17)
• Chemical name: bis(mu2-sulfido)-bis(S-2-amino-3-(1H-imidazol-4-yl)propanoato-O,N,N')-dioxo-di-tungsten(V) hydrate (6:17)
• Formula: C72 H130 N36 O53 S12 W12
• Calculated formula: C72 H130 N36 O53 S12 W12
• Title of publication: New strategies towards advanced CT contrast agents. Development of neutral and monoanionic sulfur-bridged W(V) dimeric complexes
• Authors of publication: Varbanov, Hristo Plamenov; Glasnov, Toma N.; Belaj, Ferdinand; Herbert, Simon; Brumby, Thomas; Moesch-Zanetti, Nadia Carmen
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 10.0553 ± 0.0005 Å
• b: 31.7945 ± 0.0016 Å
• c: 39.5192 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12634.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No