Information card for entry 4338235

Structure parameters

• Formula: C26 H42 Cl2 Mn2 N8 O14
• Calculated formula: C26 H42 Cl2 Mn2 N8 O14
• Title of publication: Picolinate-containing macrocyclic mn(2+) complexes as potential MRI contrast agents.
• Authors of publication: Molnár, Enikő; Camus, Nathalie; Patinec, Véronique; Rolla, Gabriele A.; Botta, Mauro; Tircsó, Gyula; Kálmán, Ferenc K; Fodor, Tamás; Tripier, Raphaël; Platas-Iglesias, Carlos
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5136 - 5149
• a: 13.7909 ± 0.0006 Å
• b: 15.8672 ± 0.0008 Å
• c: 16.9957 ± 0.0007 Å
• α: 90°
• β: 104.242 ± 0.004°
• γ: 90°
• Cell volume: 3604.7 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No