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Information card for entry 4102333
Preview
| Coordinates | 4102333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H14 N2 O |
|---|---|
| Calculated formula | C13 H14 N2 O |
| SMILES | O=C1N(C(=NC\1=C/c1c(C)cccc1)C)C |
| Title of publication | Topochemistry and Photomechanical Effects in Crystals of Green Fluorescent Protein-like Chromophores: Effects of Hydrogen Bonding and Crystal Packing |
| Authors of publication | Panče Naumov; Janusz Kowalik; Kyril M. Solntsev; Anthony Baldridge; Jong-Seok Moon; Christine Kranz; Laren M. Tolbert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 5845 - 5857 |
| a | 7.2224 ± 0.0002 Å |
| b | 7.3215 ± 0.0001 Å |
| c | 12.4936 ± 0.0003 Å |
| α | 96.864 ± 0.001° |
| β | 100.939 ± 0.001° |
| γ | 115.801 ± 0.002° |
| Cell volume | 568.51 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4102333.cif |
| 178769 | 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 4/10/23. |
4102333.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102333.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102333.cif |
| 25198 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102333 via cif-deposit CGI script. |
4102333.cif |
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Users of the data should acknowledge the original authors of the
structural data.