Information card for entry 4330174

Structure parameters

• Formula: C17 H11 N3 O3 S2 V
• Calculated formula: C17 H11 N3 O3 S2 V
• SMILES: [V]123([n]4ccccc4c4cccc[n]14)([n]1c(C(=O)S3)cccc1C(=O)S2)=O
• Title of publication: Solid-to-Solid Oxidation of a Vanadium(IV) to a Vanadium(V) Compound: Chemisty of a Sulfur-Containing Siderophore
• Authors of publication: Pabitra B. Chatterjee; Debbie C. Crans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9144 - 9146
• a: 12.9856 ± 0.0012 Å
• b: 8.5662 ± 0.0008 Å
• c: 16.0313 ± 0.0015 Å
• α: 90°
• β: 111.912 ± 0.004°
• γ: 90°
• Cell volume: 1654.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No