Information card for entry 4313221

Structure parameters

• Formula: C17 H19 Br N6 O2 S2 V
• Calculated formula: C17 H19 Br N6 O2 S2 V
• SMILES: Brc1ccc2O[V]3(SC(=N[N]3=Cc2c1)SC)(=O)([n]1ccn(c1)C)[n]1ccn(c1)C
• Title of publication: Oxovanadium(IV) and -(V) Complexes of Dithiocarbazate-Based Tridentate Schiff Base Ligands: Syntheses, Structure, and Photochemical Reactivity of Compounds Involving Imidazole Derivatives as Coligands
• Authors of publication: Satyabrata Samanta; Dipesh Ghosh; Suman Mukhopadhyay; Akira Endo; Timothy J. R. Weakley; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1508 - 1517
• a: 9.1958 ± 0.0028 Å
• b: 20.97 ± 0.007 Å
• c: 12.1575 ± 0.0027 Å
• α: 90°
• β: 111.51 ± 0.02°
• γ: 90°
• Cell volume: 2181.1 ± 1.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections: 1.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No