Information card for entry 4317912

Structure parameters

• Formula: C37 H45 N4 O4 S4 V
• Calculated formula: C37 H45 N4 O4 S4 V
• SMILES: [V]123([O]=C(C)C=C(O1)C)(Oc1ccccc1C=[N]2CCNC1=C(CCC1)C(=S)SC)Oc1ccccc1C=[N]3CCNC1=C(CCC1)C(=S)SC
• Title of publication: Synthesis, Characterization, and Reactivity of Mononuclear O,N-Chelated Vanadium(IV) and -(III) Complexes of Methyl 2-Aminocyclopent-1-ene-1-dithiocarboxylate Based Ligand: Reporting an Example of Conformational Isomerism in the Solid State
• Authors of publication: Sudeep Bhattacharyya; Suman Mukhopadhyay; Satyabrata Samanta; Timothy J. R. Weakley; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2433 - 2440
• a: 8.366 ± 0.002 Å
• b: 12.958 ± 0.002 Å
• c: 18.767 ± 0.002 Å
• α: 107.67 ± 0.01°
• β: 95.85 ± 0.01°
• γ: 95.64 ± 0.01°
• Cell volume: 1910.4 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections: 1.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No