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Information card for entry 7216131
Preview
| Coordinates | 7216131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | IDipp-C60 |
|---|---|
| Chemical name | 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct |
| Formula | C87 H36 N2 |
| Calculated formula | C87 H36 N2 |
| SMILES | c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c7c7c%11c1[C-]2c1c2c3c3c4c4c(c56)c5c6c4c4c3c3c2c2c1c%11c1c7c7c8c8c%10c(c95)c5c6c6c4c3c3c2c1c1c3c6c5c8c71 |
| Title of publication | A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator. |
| Authors of publication | Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 12980 - 12986 |
| a | 18.4633 ± 0.0008 Å |
| b | 18.1906 ± 0.0006 Å |
| c | 15.0501 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5054.7 ± 0.4 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180492 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61. |
7216131.cif |
| 116305 | 2014-06-07 | cif/ Updating files of 7216130, 7216131, 7216132, 7216133, 7216134, 7216135, 7216136, 7216137, 7216138, 7216139, 7216140, 7216141, 7216142 Original log message: Adding full bibliography for 7216130--7216142.cif. |
7216131.cif |
| 114361 | 2014-05-23 | cif/ Adding structures of 7216130, 7216131, 7216132, 7216133, 7216134, 7216135, 7216136, 7216137, 7216138, 7216139, 7216140, 7216141, 7216142 via cif-deposit CGI script. |
7216131.cif |
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Users of the data should acknowledge the original authors of the
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