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Information card for entry 4064064
Preview
| Coordinates | 4064064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H35 B N2 |
|---|---|
| Calculated formula | C37 H35 B N2 |
| SMILES | [B@@]12([n]3ccccc3c3n(c4c(c3[C@]31[C@@]2(C=C(C=C3C)C)C)cccc4)c1ccccc1)c1c(cc(cc1C)C)C.[B@]12([n]3ccccc3c3n(c4c(c3[C@@]31[C@]2(C=C(C=C3C)C)C)cccc4)c1ccccc1)c1c(cc(cc1C)C)C |
| Title of publication | Photoisomerization of 1-Phenyl-2-(pyridin-2-yl)indole BMes2: The Dark Isomer |
| Authors of publication | Amarne, Hazem; Baik, Chul; Wang, Rui-Yao; Wang, Suning |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 4 |
| Pages of publication | 665 |
| a | 15.4517 ± 0.0017 Å |
| b | 13.3461 ± 0.0011 Å |
| c | 15.9493 ± 0.0015 Å |
| α | 90° |
| β | 111.807 ± 0.007° |
| γ | 90° |
| Cell volume | 3053.7 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.3241 |
| Residual factor for significantly intense reflections | 0.1122 |
| Weighted residual factors for significantly intense reflections | 0.2367 |
| Weighted residual factors for all reflections included in the refinement | 0.3252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.879 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064064.cif |
| 178502 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064064.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064064.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064064.cif |
| 32771 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064064 via cif-deposit CGI script. |
4064064.cif |
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