Information card for entry 4321226

Structure parameters

• Common name: Compound 8a
• Formula: C8 H15 N2 S3 V
• Calculated formula: C8 H15 N2 S3 V
• SMILES: [V]123(SCC[N]3(CCS1)CCS2)[N]#CC
• 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: 11.787 ± 0.002 Å
• b: 12.09 ± 0.003 Å
• c: 17.576 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2504.7 ± 0.9 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.0826
• Goodness-of-fit parameter for all reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No