Information card for entry 4321221

Structure parameters

• Common name: Compound 2b
• Formula: C8 H18 N3 S3 V
• Calculated formula: C8 H18 N3 S3 V
• SMILES: [V]123(SCC[N]3(CCS1)CCS2)=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: 7.494 ± 0.001 Å
• b: 11.649 ± 0.002 Å
• c: 7.584 ± 0.001 Å
• α: 90°
• β: 92.03 ± 0.01°
• γ: 90°
• Cell volume: 661.65 ± 0.17 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.0868
• Goodness-of-fit parameter for all reflections: 1.2
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No