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Information card for entry 4110770
Preview
| Coordinates | 4110770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H40 Fe O5 S4 |
|---|---|
| Calculated formula | C102 H40 Fe O5 S4 |
| 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)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)[cH]1[cH]5[cH]6[cH]7[cH]81.C(=S)=S.C(=S)=S |
| Title of publication | Synthesis and Structural, Electrochemical, and Stacking Properties of Conical Molecules Possessing Buckyferrocene on the Apex |
| Authors of publication | Yutaka Matsuo; Ayako Muramatsu; Yuko Kamikawa; Takashi Kato; Eiichi Nakamura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 9586 - 9587 |
| a | 18.826 ± 0.0009 Å |
| b | 17.267 ± 0.001 Å |
| c | 21.406 ± 0.0012 Å |
| α | 90° |
| β | 103.633 ± 0.003° |
| γ | 90° |
| Cell volume | 6762.4 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0938 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.1976 |
| Weighted residual factors for all reflections included in the refinement | 0.2206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 178878 (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 4/11/07. |
4110770.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110770.cif |
| 59613 | 2012-06-13 | cif/ Adding structures of 4110770 via cif-deposit CGI script. |
4110770.cif |
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Users of the data should acknowledge the original authors of the
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