Information card for entry 4109176

Structure parameters

• Formula: C23 H27 N3 O7 Ti
• Calculated formula: C23 H27 N3 O7 Ti
• SMILES: [Ti]12345Oc6ccccc6C[N]4(CC(=O)O1)CC[N]5(CC(=O)O2)Cc1ccccc1O3.O=CN(C)C
• Title of publication: Calorimetric, Spectroscopic, and Model Studies Provide Insight into the Transport of Ti(IV) by Human Serum Transferrin
• Authors of publication: Arthur D. Tinoco; Christopher D. Incarvito; Ann M. Valentine
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3444 - 3454
• a: 9.786 ± 0.002 Å
• b: 10.909 ± 0.002 Å
• c: 12.179 ± 0.002 Å
• α: 78.41 ± 0.03°
• β: 71.61 ± 0.03°
• γ: 73.43 ± 0.03°
• Cell volume: 1173.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No