Information card for entry 4321231

Structure parameters

• Common name: Compound 14
• Formula: C16 H25 O3 S2 V
• Calculated formula: C16 H25 O3 S2 V
• SMILES: [V]12(SCC[O]2CCS1)(Oc1c(cccc1C(C)C)C(C)C)=O
• Title of publication: Vanadium Complexes of the N(CH2CH2S)33- and O(CH2CH2S)22- Ligands with Coligands Relevant to Nitrogen Fixation Processes
• Authors of publication: Sian C. Davies; David L. Hughes; Zofia Janas; Lucjan B. Jerzykiewicz; Raymond L. Richards; J. Roger Sanders; James E. Silverston; Piotr Sobota
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3485 - 3498
• a: 10.569 ± 0.002 Å
• b: 14.996 ± 0.003 Å
• c: 11.896 ± 0.003 Å
• α: 90°
• β: 92.22 ± 0.03°
• γ: 90°
• Cell volume: 1884 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0934
• Goodness-of-fit parameter for all reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No