Information card for entry 4339952

Structure parameters

• Formula: C23 H39 F3 N7 Na O11 S
• Calculated formula: C23 H39 F3 N7 Na O11 S
• SMILES: C1C[N]23CC[N]45CC[N]67CC[N]81[C@H](CCN=N#N)C(=[O][Na]3578([O]=C(C2)OC)([O]=C(C4)OC)[O]=C(C6)OC)OC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bifunctional chelates optimized for molecular MRI.
• Authors of publication: Wiener, Erik C.; Abadjian, Marie-Caline; Sengar, Raghvendra; Vander Elst, Luce; Van Niekerk, Christoffel; Grotjahn, Douglas B.; Leung, Po Yee; Schulte, Christie; Moore, Curtis E.; Rheingold, Arnold L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6554 - 6568
• a: 10.576 ± 0.0008 Å
• b: 13.0209 ± 0.0009 Å
• c: 24.2852 ± 0.0017 Å
• α: 90°
• β: 100.771 ± 0.006°
• γ: 90°
• Cell volume: 3285.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No