Information card for entry 4321232

Structure parameters

• Common name: Compound 15
• Formula: C18 H31 N2 O2 S2 V
• Calculated formula: C18 H31 N2 O2 S2 V
• SMILES: [V]12(SCC[O]2CCS1)(Oc1c(cccc1C(C)C)C(C)C)=NN(C)C
• 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: 19.151 ± 0.005 Å
• b: 7.606 ± 0.004 Å
• c: 31.258 ± 0.009 Å
• α: 90°
• β: 100.26 ± 0.05°
• γ: 90°
• Cell volume: 4480 ± 3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1503
• Weighted residual factors for significantly intense reflections: 0.1419
• Goodness-of-fit parameter for all reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No