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Information card for entry 4110105
Preview
| Coordinates | 4110105.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Phenazine-Bromanilicacid |
|---|---|
| Chemical name | Phenazine-Bromanilicacid |
| Formula | C18 H10 Br2 N2 O4 |
| Calculated formula | C18 H10 Br2 N2 O4 |
| SMILES | c12ccccc2nc2c(n1)cccc2.C1(=C(C(=O)C(=C(C1=O)O)Br)O)Br |
| Title of publication | Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics |
| Authors of publication | Reiji Kumai; Sachio Horiuchi; Hajime Sagayama; Taka-hisa Arima; Masashi Watanabe; Yukio Noda; Yoshinori Tokura |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12920 - 12921 |
| a | 12.386 ± 0.005 Å |
| b | 3.908 ± 0.005 Å |
| c | 17.433 ± 0.007 Å |
| α | 90° |
| β | 107.86 ± 0.03° |
| γ | 90° |
| Cell volume | 803.2 ± 1.1 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.243 Å |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178872 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110105.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110105.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
4110105.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110105.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110105.cif |
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Users of the data should acknowledge the original authors of the
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