Information card for entry 7031905

Structure parameters

• Formula: C25 H22 Cl2 N6 O2 S2 V
• Calculated formula: C25 H22 Cl2 N6 O2 S2 V
• SMILES: [V]12(=O)(Cl)([N]3Sc4ccccc4NC=3c3[n]1cccc3)[N]1Sc3ccccc3NC=1c1[n]2cccc1.[Cl-].OC
• Title of publication: Synthesis and characterisation of first row transition metal complexes of functionalized 1,2,4-benzothiadiazines.
• Authors of publication: Clark, Ewan R.; Anwar, Muhammad U.; Leontowicz, Bryce J.; Beldjoudi, Yassine; Hayward, John J.; Chan, Wesley T. K.; Gavey, Emma L.; Pilkington, Melanie; Zysman-Colman, Eli; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 34
• Pages of publication: 12996
• a: 12.606 ± 0.006 Å
• b: 12.609 ± 0.006 Å
• c: 17.194 ± 0.008 Å
• α: 90°
• β: 96.886 ± 0.005°
• γ: 90°
• Cell volume: 2713 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031613
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No