Information card for entry 7222356

Structure parameters

• Formula: C14 H19 N7 O S2 V
• Calculated formula: C14 H19 N7 O S2 V
• SMILES: [V]12(=O)([NH](Cn3[n]1c(cc3C)C)Cn1[n]2c(cc1C)C)(N=C=S)N=C=S
• Title of publication: New oxovanadium(IV) complexes with pincer ligand obtained in situ: experimental and theoretical studies on the structure, spectroscopic properties and antitumour activity.
• Authors of publication: Adach, Anna; Daszkiewicz, Marek; Tyszka-Czochara, Małgorzata; Barszcz, Boleslaw
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.8544 ± 0.0004 Å
• b: 11.2802 ± 0.0004 Å
• c: 19.5722 ± 0.0008 Å
• α: 90°
• β: 100.708 ± 0.004°
• γ: 90°
• Cell volume: 1920.82 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No