Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7010571
Preview
Coordinates | 7010571.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H50 Fe2 N6 |
---|---|
Calculated formula | C34 H50 Fe2 N6 |
SMILES | C1C(CNCCNCC(CNCCN1)(C)NC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)(C)NC[c]12[cH]3[Fe]4567892([cH]2[cH]7[cH]6[cH]5[cH]42)[cH]1[cH]8[cH]39 |
Title of publication | A ferrocene functionalised macrocyclic receptor for cations and anions |
Authors of publication | Beer, Paul D.; Bernhardt, Paul V. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 2001 |
Journal issue | 9 |
Pages of publication | 1428 |
a | 7.679 ± 0.004 Å |
b | 10.914 ± 0.004 Å |
c | 11.027 ± 0.005 Å |
α | 115.07 ± 0.03° |
β | 100.9 ± 0.04° |
γ | 99.74 ± 0.03° |
Cell volume | 789 ± 0.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0594 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1395 |
Weighted residual factors for all reflections included in the refinement | 0.1456 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7010571.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.