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Information card for entry 4309323
Preview
| Coordinates | 4309323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | FeC60Ph5Cp |
|---|---|
| Formula | C96 H30 Fe S2 |
| Calculated formula | C96 H30 Fe S2 |
| SMILES | [Fe]12345678([c]9%10[c]%111[c]12[c]23[c]49C3(c4c9C2(c2c%12C1(c1c%13C%11(c%11c%14C%10(c%10c3c3c4c4c%15c9c2c2c9c%12c1c1c%12c%13c%11c%11c%13c%14c%10c%10c3c3c4c4c%15c2c2c9c1c1c%12c%11c9c%13c%10c3c3c9c1c2c43)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.S=C=S |
| Title of publication | Mössbauer Spectroscopy of Bucky Ferrocenes: Lattice Dynamics and Motional Anisotropy of the Metal Atom |
| Authors of publication | Rolfe H. Herber; Israel Nowik; Yutaka Matsuo; Motoki Toganoh; Yoichiro Kuninobu; Eiichi Nakamura |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5629 - 5635 |
| a | 15.188 ± 0.005 Å |
| b | 17.395 ± 0.005 Å |
| c | 20.561 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5432 ± 3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4309323.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309323.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309323.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309323.cif |
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