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Information card for entry 4103261
Preview
| Coordinates | 4103261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ph4-NDPL |
|---|---|
| Formula | C60 H34 |
| Calculated formula | C60 H34 |
| SMILES | c12c3ccc4c5c3c(c2c(c2c(c1c1ccccc1)c(c1c(c3ccc6cccc7ccc1c3c67)c2c1ccccc1)c1ccccc1)c1ccccc1)ccc5ccc4 |
| Title of publication | Alternating Covalent Bonding Interactions in a One-Dimensional Chain of a Phenalenyl-Based Singlet Biradical Molecule Having Kekulé Structures |
| Authors of publication | Akihiro Shimizu; Takashi Kubo; Mikio Uruichi; Kyuya Yakushi; Masayoshi Nakano; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Yasukazu Hirao; Kouzou Matsumoto; Hiroyuki Kurata; Yasushi Morita; Kazuhiro Nakasuji |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14421 - 14428 |
| a | 12.4649 ± 0.0005 Å |
| b | 12.4649 ± 0.0005 Å |
| c | 47.8243 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7430.6 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.1068 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178778 (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 4/10/32. |
4103261.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103261.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103261.cif |
| 26242 | 2011-09-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103261 via cif-deposit CGI script. |
4103261.cif |
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Users of the data should acknowledge the original authors of the
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