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# Information card for entry 4115171

Preview

Coordinates | 4115171.cif |
---|---|

Original paper (by DOI) | HTML |

Formula | C172 H224 Fe4 N48 O80 Pd6 |
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Calculated formula | C172 Fe4 N42 O105 Pd6 |

SMILES | c1cc2cc[n]1[Pd]1([n]3ccccc3c3[n]1cccc3)[n]1ccc(cc1)c1nc3c4cc[n](cc4)[Pd]4([n]5c(c6cccc[n]46)cccc5)[n]4ccc(cc4)c4nc5c6cc[n](cc6)[Pd]6([n]7c(c8cccc[n]68)cccc7)[n]6ccc(cc6)c6nc(c7cc[n](cc7)[Pd]7([n]8c(c9cccc[n]79)cccc8)[n]7ccc(cc7)c7nc2nc(n7)c2cc[n](cc2)[Pd]2([n]7ccccc7c7cccc[n]27)[n]2ccc(cc2)c(n4)n5)nc(c2cc[n](cc2)[Pd]2([n]4ccccc4c4cccc[n]24)[n]2ccc(cc2)c(n3)n1)n6.O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]8[cH]71.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-] |

Title of publication | Electrochemically Driven Clathration/Declathration of Ferrocene and Its Derivatives by a Nanometer-Sized Coordination Cage |

Authors of publication | Wei-Yin Sun; Takahiro Kusukawa; Makoto Fujita |

Journal of publication | Journal of the American Chemical Society |

Year of publication | 2002 |

Journal volume | 124 |

Pages of publication | 11570 - 11571 |

a | 28.918 ± 0.007 Å |

b | 28.918 ± 0.007 Å |

c | 30.428 ± 0.011 Å |

α | 90° |

β | 90° |

γ | 90° |

Cell volume | 25445 ± 13 Å^{3} |

Cell temperature | 113 ± 2 K |

Ambient diffraction temperature | 113 ± 2 K |

Number of distinct elements | 6 |

Space group number | 92 |

Hermann-Mauguin space group symbol | P 41 21 2 |

Hall space group symbol | P 4abw 2nw |

Residual factor for all reflections | 0.1443 |

Residual factor for significantly intense reflections | 0.113 |

Weighted residual factors for significantly intense reflections | 0.2739 |

Weighted residual factors for all reflections included in the refinement | 0.3007 |

Goodness-of-fit parameter for all reflections included in the refinement | 2.185 |

Diffraction radiation wavelength | 0.71073 Å |

Diffraction radiation type | MoKα |

Has coordinates | Yes |

Has disorder | No |

Has F_{obs} |
No |

For the version history of this entry, please navigate to main COD server.

The link is: https://www.crystallography.net/4115171.html

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Users of the data should acknowledge the original authors of the
structural data.