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Information card for entry 7015962
Preview
Coordinates | 7015962.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C100 H105 B F25 N13 O41 S7 Zn2 |
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Calculated formula | C100 H105 B F25 N13 O41 S7 Zn2 |
SMILES | c12c3[n]4c(c5[n](cccc5)[Zn]4([OH2])([n]2cccc1)[F][B](F)(F)F)cc(c3)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[n+](Cc3ccc(c4cc5c6cccc[n]6[Zn]6([n]5c(c4)c4[n]6cccc4)([F][B](F)(F)F)[OH2])cc3)cc2)cc1.FC(F)(F)S(=O)(=O)[O-].O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O.[OH2][Zn]12([n]3ccccc3c3cc(cc(c4cccc[n]24)[n]13)c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2cc[n+](Cc3ccc(c4cc5c6cccc[n]6[Zn]6([OH2])([OH2])([OH2])[n]5c(c4)c4cccc[n]64)cc3)cc2)cc1)([OH2])[OH2].O.O.c12ccccc1OCCOCCOCCOc1ccccc1OCCOCCOCCO2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O.O.O |
Title of publication | Complexes of a [2]rotaxane ligand with terminal terpyridine groups. |
Authors of publication | Mercer, Darren J.; Loeb, Stephen J. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 24 |
Pages of publication | 6385 - 6387 |
a | 24.665 ± 0.014 Å |
b | 26.27 ± 0.015 Å |
c | 21.104 ± 0.012 Å |
α | 90° |
β | 108.612 ± 0.007° |
γ | 90° |
Cell volume | 12959 ± 13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.4726 |
Residual factor for significantly intense reflections | 0.1241 |
Weighted residual factors for significantly intense reflections | 0.2584 |
Weighted residual factors for all reflections included in the refinement | 0.435 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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