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Information card for entry 2300385
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| Coordinates | 2300385.cif |
|---|---|
| Structure factors | 2300385.hkl |
| Original paper (by DOI) | HTML |
| Common name | Benzophenone |
|---|---|
| Formula | C13 H10 O |
| Calculated formula | C13 H10 O |
| SMILES | O=C(c1ccccc1)c1ccccc1 |
| Title of publication | Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone |
| Authors of publication | Reilly, Anthony M.; Wann, Derek A.; Gutmann, Matthias J.; Jura, Marek; Morrison, Carole A.; Rankin, David W. H. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 3 |
| Pages of publication | 656 - 662 |
| a | 7.7145 ± 0.0015 Å |
| b | 10.2301 ± 0.0015 Å |
| c | 12.0269 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 949.2 ± 0.3 Å3 |
| Cell temperature | 70 ± 2 K |
| Ambient diffraction temperature | 70 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0914 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.2068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181326 (current) | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300385.cif 2300385.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300385.cif 2300385.hkl |
| 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. |
2300385.cif 2300385.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2300385.cif 2300385.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2300385.cif 2300385.hkl |
| 86603 | 2013-07-11 | cif/ Adding structures of 2300384, 2300385, 2300386 via cif-deposit CGI script. |
2300385.cif |
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Users of the data should acknowledge the original authors of the
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