Information card for entry 4337294

Structure parameters

• Formula: C12 H14 N2 O6 Ti
• Calculated formula: C12 H14 N2 O6 Ti
• SMILES: [Ti]12([O]=n3c(O1)cccc3)(Oc1n(=[O]2)cccc1)(OC)OC
• Title of publication: Correction to Titanium(IV) Complexes with N,N'-Dialkyl-2,3-dihydroxyterephthalamides and 1-Hydroxy-2(1H)-pyridinone as Siderophore and Tunichrome Analogues.
• Authors of publication: Uppal, Ritika; Israel, Hayley P.; Incarvito, Christopher D.; Valentine, Ann M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 2342
• a: 9.5453 ± 0.0019 Å
• b: 11.149 ± 0.002 Å
• c: 13.218 ± 0.003 Å
• α: 90°
• β: 97.02 ± 0.03°
• γ: 90°
• Cell volume: 1396.1 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No