Information card for entry 7152108

Structure parameters

• Formula: C31 H58 Cl3 N8 Nd O10
• Calculated formula: C31 H58 Cl3 N8 Nd O10
• SMILES: [Nd]1234567([O]=C(NCC#C)C[N]85CC[N]4(CC[N]7(CC[N]6(CC8)CC(NCC#C)=[O]1)CC(=[O]2)NCC#C)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: 11.1524 ± 0.0006 Å
• b: 13.9136 ± 0.0007 Å
• c: 15.2106 ± 0.0012 Å
• α: 110.878 ± 0.003°
• β: 103.133 ± 0.003°
• γ: 100.034 ± 0.002°
• Cell volume: 2061.4 ± 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: 0.0347
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No