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Information card for entry 4104094
Preview
| Coordinates | 4104094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C128 H182 Br3 N20 O3 Tb |
|---|---|
| Calculated formula | C128 H182 Br3 N20 O3 Tb |
| SMILES | [Tb]123456([n]7c8=Nc9n3c(N=c3[n]2c(N=c2n1c(=Nc7c1c8cccc1)c1ccccc21)c1ccccc31)c1ccccc91)[n]1c2=Nc3n6c(N=c6[n]5c(N=c5n4c(=Nc1c1c2cccc1)c1ccccc51)c1ccccc61)c1ccccc31.[Br-].[Br-].[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O |
| Title of publication | Spin Dynamics in the Negatively Charged Terbium (III) Bis-phthalocyaninato Complex |
| Authors of publication | Francesca Branzoli; Pietro Carretta; Marta Filibian; Giorgio Zoppellaro; Michael J. Graf; Jose R. Galan-Mascaros; Olaf Fuhr; Susan Brink; Mario Ruben |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4387 - 4396 |
| a | 13.807 ± 0.002 Å |
| b | 37.015 ± 0.005 Å |
| c | 25.127 ± 0.005 Å |
| α | 90° |
| β | 100.764 ± 0.009° |
| γ | 90° |
| Cell volume | 12616 ± 4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1136 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.3425 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178786 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40. |
4104094.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104094.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104094.cif |
| 28602 | 2011-10-30 | ../uploads/cif-deposit/cod/cif Adding structures of 4104094 via cif-deposit CGI script. |
4104094.cif |
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