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Information card for entry 4110641
Preview
| Coordinates | 4110641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Fe2C60Me5Ph5Cp2_C5v |
|---|---|
| Formula | C111 H55 Cl Fe2 |
| Calculated formula | C111 H55 Cl Fe2 |
| 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%10c3c3c4C4(c%15c2C2(c9c1C1(c%12c%11C9(c%13c%10C3([c]3%10[Fe]%11%12%13%14%15%16%17([c]93[c]1%11[c]2%12[c]4%10%13)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.Clc1ccccc1 |
| Title of publication | Synthesis and Electrochemistry of Double-Decker Buckyferrocenes |
| Authors of publication | Yutaka Matsuo; Kazukuni Tahara; Eiichi Nakamura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 7154 - 7155 |
| a | 17.653 ± 0.0008 Å |
| b | 17.704 ± 0.0009 Å |
| c | 23.816 ± 0.0007 Å |
| α | 90° |
| β | 110.625 ± 0.002° |
| γ | 90° |
| Cell volume | 6966.1 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1109 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.221 |
| Weighted residual factors for all reflections included in the refinement | 0.2628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178877 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06. |
4110641.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110641.cif |
| 59441 | 2012-06-06 | cif/ Adding structures of 4110641 via cif-deposit CGI script. |
4110641.cif |
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Users of the data should acknowledge the original authors of the
structural data.