Information card for entry 7018870

Structure parameters

• Common name: V-Amisal
• Chemical name: [VO(OMe)-(MeOH)-(N-(2-salicylidenamino)phenolat)]
• Formula: C15 H16 N O5 V
• Calculated formula: C15 H16 N O5 V
• SMILES: [V]12(=O)(Oc3ccccc3[N]2=Cc2ccccc2O1)(OC)[OH]C
• Title of publication: Modelling the site of bromide binding in vanadate-dependent bromoperoxidases.
• Authors of publication: Kraehmer, Verena; Rehder, Dieter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5225 - 5234
• a: 7.1797 ± 0.0017 Å
• b: 21.233 ± 0.005 Å
• c: 19.471 ± 0.005 Å
• α: 90°
• β: 99.801 ± 0.005°
• γ: 90°
• Cell volume: 2925 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1335
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No