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Information card for entry 7112755
Preview
| Coordinates | 7112755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H39 N3 O6 |
|---|---|
| Calculated formula | C27 H39 N3 O6 |
| SMILES | O(c1cc(OC(=O)NC2CCCCC2)cc(OC(=O)NC2CCCCC2)c1)C(=O)NC1CCCCC1 |
| Title of publication | A two-dimensional hydrogen bonded organic framework self-assembled from a three-fold symmetric carbamate |
| Authors of publication | Xiaodong Hou; Zhihan Wang; Molly Overby; Angel Ugrinov; Casey Oian; Rajiv Singh; Qianli R. Chu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 5209 |
| a | 9.7843 ± 0.0005 Å |
| b | 12.0137 ± 0.0006 Å |
| c | 12.5621 ± 0.0006 Å |
| α | 109.821 ± 0.002° |
| β | 102.469 ± 0.002° |
| γ | 93.99 ± 0.002° |
| Cell volume | 1339.89 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| 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 |
|---|---|---|---|
| 180241 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112755.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' |
7112755.cif |
| 112063 | 2014-04-29 | cif/ Adding structures of 7112753, 7112754, 7112755, 7112756, 7112757, 7112758, 7112759 via cif-deposit CGI script. |
7112755.cif |
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Users of the data should acknowledge the original authors of the
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