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Information card for entry 4509873
Preview
Coordinates | 4509873.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H72 Cl2 Mn N20 O12 |
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Calculated formula | C48 H72 Cl2 Mn N20 O12 |
SMILES | C(=O)(NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1)Nc1ccncc1.[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].C(CNC(=O)Nc1ccncc1)N(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.[Cl-] |
Title of publication | Chloride Encapsulation by a Tripodal Tris(4-pyridylurea) Ligand and Effects of Countercations on the Secondary Coordination Sphere |
Authors of publication | Zhang, Rui; Zhao, Yanxia; Wang, Jiamin; Ji, Liguo; Yang, Xiao-Juan; Wu, Biao |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 2 |
Pages of publication | 544 |
a | 13.201 ± 0.004 Å |
b | 13.201 ± 0.004 Å |
c | 30.575 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 4614 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0456 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0963 |
Weighted residual factors for all reflections included in the refinement | 0.1024 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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