Information card for entry 7152109

Structure parameters

• Formula: C31 H57 Cl3 N8 O10 Tb
• Calculated formula: C31 H57 Cl3 N8 O10 Tb
• SMILES: [Tb]1234567([O]=C(NCC#C)C[N]84CC[N]5(CC(=[O]1)NCC#C)CC[N]6(CC[N]7(CC(=[O]2)NCC#C)CC8)CC(=[O]3)NCC#C)[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O=C(C)C
• Title of publication: ParaCEST MRI contrast agents capable of derivatization via"click" chemistry.
• Authors of publication: Milne, Mark; Chicas, Kirby; Li, Alex; Bartha, Robert; Hudson, Robert H. E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 287 - 292
• a: 10.8916 ± 0.0005 Å
• b: 14.362 ± 0.0006 Å
• c: 15.4604 ± 0.001 Å
• α: 113.338 ± 0.002°
• β: 103.205 ± 0.003°
• γ: 99.22 ± 0.002°
• Cell volume: 2075 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No