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Information card for entry 1507218
Preview
| Coordinates | 1507218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | p-ClC6H4NHCHO |
|---|---|
| Formula | C7 H6 Cl N O |
| Calculated formula | C7 H6 Cl N O |
| SMILES | Clc1ccc(cc1)NC=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 | 6.1356 ± 0.0002 Å |
| b | 9.5362 ± 0.0003 Å |
| c | 11.899 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 696.21 ± 0.04 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for all reflections | 0.1562 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Goodness-of-fit parameter for all reflections | 1.077 |
| Goodness-of-fit parameter for significantly intense reflections | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507218.cif |
| 176729 | 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. |
1507218.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
1507218.cif |
| 132293 | 2015-02-22 | cif/1/50/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 1507218, 1507219, 1507220. |
1507218.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507218.cif |
| 53750 | 2012-04-20 | cif/ Adding structures of 1507218 via cif-deposit CGI script. |
1507218.cif |
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Users of the data should acknowledge the original authors of the
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