Information card for entry 4301178

Structure parameters

• Common name: Mn(H2DOTA)
• Formula: C16 H26 Mn N4 O8
• Calculated formula: C16 H26 Mn N4 O8
• SMILES: C1C[N]2(CC[N]34[Mn]562([N]1(CC(=O)O5)CC[N]6(CC3)CC(=O)O)OC(=O)C4)CC(=O)O
• Title of publication: Correlation of Relaxivity with Coordination Number in Six-, Seven-, and Eight-Coordinate Mn(II) Complexes of Pendant-Arm Cyclen Derivatives
• Authors of publication: Sen Wang; T. David Westmoreland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 719 - 727
• a: 16.374 ± 0.003 Å
• b: 6.6559 ± 0.0013 Å
• c: 16.75 ± 0.003 Å
• α: 90°
• β: 98.381 ± 0.003°
• γ: 90°
• Cell volume: 1806 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No