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Information card for entry 4029770
Preview
| Coordinates | 4029770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H39 Cl N8 O6 |
|---|---|
| Calculated formula | C29 H39 Cl N8 O6 |
| SMILES | O=C1N(C(=O)C2=Nc3c(N(C2=N1)CCN1C(=O)[C@]2(C[C@@](C1=O)(CC(C2)(C)C(=O)NC(=[NH2+])N)C)C)cc(c(c3)C)C)C.OC.[Cl-] |
| Title of publication | Synthesis of rigidified flavin-guanidinium ion conjugates and investigation of their photocatalytic properties. |
| Authors of publication | Schmaderer, Harald; Bhuyan, Mouchumi; König, Burkhard |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2009 |
| Journal volume | 5 |
| Pages of publication | 26 |
| a | 12.4965 ± 0.0002 Å |
| b | 13.0048 ± 0.0002 Å |
| c | 18.7848 ± 0.0003 Å |
| α | 90° |
| β | 106.648 ± 0.0017° |
| γ | 90° |
| Cell volume | 2924.84 ± 0.08 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178476 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029770.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4029770.cif |
| 120290 | 2014-07-14 | cif/ Adding structures of 4029770 via cif-deposit CGI script. |
4029770.cif |
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