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Information card for entry 1507219
Preview
| Coordinates | 1507219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | p-ClC6H4NHCHO |
|---|---|
| Formula | C7 H6 Cl N O |
| Calculated formula | C7 H6 Cl N O |
| Title of publication | Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond |
| Authors of publication | Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G. |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2003 |
| Journal volume | 107 |
| Journal issue | 31 |
| Pages of publication | 7601 - 7606 |
| a | 6.0873 ± 0.001 Å |
| b | 9.571 ± 0.003 Å |
| c | 12.076 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 703.6 ± 0.3 Å3 |
| Cell temperature | 20 ± 2 K |
| Ambient diffraction temperature | 20 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections | 3.05 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| 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. |
1507219.cif |
| 132293 | 2015-02-22 | cif/1/50/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 1507218, 1507219, 1507220. |
1507219.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507219.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. |
1507219.cif |
| 53751 | 2012-04-20 | cif/ Adding structures of 1507219 via cif-deposit CGI script. |
1507219.cif |
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Users of the data should acknowledge the original authors of the
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