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Information card for entry 1516384
Preview
| Coordinates | 1516384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 N2 O4 |
|---|---|
| Calculated formula | C5 H6 N2 O4 |
| Title of publication | Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate. |
| Authors of publication | Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 1 |
| Pages of publication | 353 - 359 |
| a | 15.77423 ± 0.00027 Å |
| b | 8.07596 ± 0.00008 Å |
| c | 5.00886 ± 0.00008 Å |
| α | 90° |
| β | 111.009 ± 0.0012° |
| γ | 90° |
| Cell volume | 595.671 ± 0.016 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Cell measurement pressure | 101.325 kPa |
| Ambient diffracton pressure | 101.325 kPa |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| RFsqd | 0.04826 |
| Residual factor R(I) for significantly intense reflections | 0.0357 |
| Goodness-of-fit parameter for all reflections | 2.4 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | Kα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516384.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' |
1516384.cif |
| 114826 | 2014-05-29 | cif/ Adding structures of 1516384 via cif-deposit CGI script. |
1516384.cif |
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Users of the data should acknowledge the original authors of the
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