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# Information card for entry 4316474

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Coordinates | 4316474.cif |
---|---|

Original paper (by DOI) | HTML |

Formula | C60 H90 Cd6 Cl14 N24 O20 |
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Calculated formula | C60 H90 Cd6 Cl14 N24 O20 |

SMILES | C1N2C3=[O][Cd]456([Cl][Cd]789([Cl]4[Cd]4([Cl]9)([O]=C9N%10C%11%12C%13(CCCC%12)N9CN9C%12%14C(CCCC%14)(N%14C%15N%12CN%13C%12N%11CN%11C%13%16CCCCC%17%16N(CN%16C(N%18C%19%20C%16(CCCC%20)N%16C%20N%19CN%19C%21%22CCCCC%23%22N(CN3C3%22C2(N(C%14)C2N%22CN%23C%19=[O][Cd]%14%19([O]=%20)([Cl][Cd]%20([O]=%15)([O]=2)([Cl][Cd]([O]=C%11N%17C%16)([O]=%12)([Cl]%14)([Cl]%19%20)Cl)Cl)Cl)CCCC3)C(N%21C%18)=[O]5)=[O]7)C(N%13C%10)=[O]8)N1C9=[O]4)([Cl]6)Cl)Cl)Cl.[OH3+].O.[OH3+].O.O.O.O.O |

Title of publication | Complexation of Cyclohexanocucurbit[6]uril with Cadmium Ions: X-ray Crystallographic and Electrochemical Study |

Authors of publication | Xing Feng; Zhong-Fei Li; Sai-Feng Xue; Zhu Tao; Qian-Jiang Zhu; Yun-Qian Zhang; Jing-Xin Liu |

Journal of publication | Inorganic Chemistry |

Year of publication | 2010 |

Journal volume | 49 |

Pages of publication | 7638 - 7640 |

a | 20.95 ± 0.002 Å |

b | 20.95 ± 0.002 Å |

c | 20.95 ± 0.002 Å |

α | 90° |

β | 90° |

γ | 90° |

Cell volume | 9195 ± 1.5 Å^{3} |

Cell temperature | 173 ± 2 K |

Ambient diffraction temperature | 173 ± 2 K |

Number of distinct elements | 6 |

Space group number | 205 |

Hermann-Mauguin space group symbol | P a -3 |

Hall space group symbol | -P 2ac 2ab 3 |

Residual factor for all reflections | 0.0531 |

Residual factor for significantly intense reflections | 0.0463 |

Weighted residual factors for significantly intense reflections | 0.1325 |

Weighted residual factors for all reflections included in the refinement | 0.1413 |

Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |

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/4316474.html

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