Information card for entry 4339951

Structure parameters

• Formula: C26 H45 F3 N7 Na O11 S
• Calculated formula: C26 H45 F3 N7 Na O11 S
• 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: 19.499 ± 0.005 Å
• b: 13.546 ± 0.003 Å
• c: 28.385 ± 0.005 Å
• α: 90°
• β: 108.526 ± 0.015°
• γ: 90°
• Cell volume: 7109 ± 3 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: 0.1064
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2673
• Weighted residual factors for all reflections included in the refinement: 0.285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No