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Information card for entry 4301176
Preview
Coordinates | 4301176.cif |
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Original paper (by DOI) | HTML |
Common name | Mn(DOTAM)Cl2.2H2O |
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Formula | C16 H36 Cl2 Mn N8 O6 |
Calculated formula | C16 H36 Cl2 Mn N8 O6 |
SMILES | C1C[N]23CC[N]45[Mn]6783([N]1(CC[N]7(CC4)CC(N)=[O]8)CC(N)=[O]6)([O]=C(C2)N)[O]=C(C5)N.[Cl-].O.[Cl-].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 | 18.5798 ± 0.0015 Å |
b | 13.6006 ± 0.0011 Å |
c | 10.58 ± 0.0008 Å |
α | 90° |
β | 110.49 ± 0.001° |
γ | 90° |
Cell volume | 2504.4 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0296 |
Residual factor for significantly intense reflections | 0.0255 |
Weighted residual factors for significantly intense reflections | 0.0629 |
Weighted residual factors for all reflections included in the refinement | 0.0644 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4301176.html
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