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Information card for entry 7052494
Preview
Coordinates | 7052494.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C12 H11 Br N2 O |
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Calculated formula | C12 H11 Br N2 O |
SMILES | Brc1cc(n2c(=O)nc(cc2C)C)ccc1 |
Title of publication | Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones |
Authors of publication | George, Sumod; Nangia, Ashwini; Bagieu-Beucher, Muriel; Masse, René; Nicoud, Jean-François |
Journal of publication | New Journal of Chemistry |
Year of publication | 2003 |
Journal volume | 27 |
Journal issue | 3 |
Pages of publication | 568 |
a | 7.1084 ± 0.0006 Å |
b | 7.4863 ± 0.0006 Å |
c | 11.923 ± 0.001 Å |
α | 99.788 ± 0.004° |
β | 107.055 ± 0.003° |
γ | 98.477 ± 0.004° |
Cell volume | 584.51 ± 0.09 Å3 |
Cell temperature | 296.2 K |
Ambient diffraction temperature | 296.2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0504 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for all reflections | 0.058 |
Weighted residual factors for all reflections included in the refinement | 0.058 |
Goodness-of-fit parameter for all reflections | 1.465 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.46 |
Diffraction radiation wavelength | 0.5608 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052494.cif |
176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7052494.cif |
129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7052494.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052494.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052494.cif |
3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7052494.cif |
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Users of the data should acknowledge the original authors of the
structural data.