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Information card for entry 2017814
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| Coordinates | 2017814.cif |
|---|---|
| Structure factors | 2017814.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-(butane-1,4-diyl)bis(pyridine-2-carboxamide) |
|---|---|
| Formula | C16 H18 N4 O2 |
| Calculated formula | C16 H18 N4 O2 |
| SMILES | O=C(c1ccccn1)NCCCCNC(=O)c1ccccn1 |
| Title of publication | Amide hydrogen bonding: control of the molecular and extended structures of two symmetrical pyridine-2-carboxamide derivatives |
| Authors of publication | Munro, Orde Q.; Wilson, Colin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o535 - o539 |
| a | 5.3215 ± 0.0002 Å |
| b | 7.2734 ± 0.0004 Å |
| c | 9.7993 ± 0.0005 Å |
| α | 83.509 ± 0.004° |
| β | 77.256 ± 0.004° |
| γ | 81.005 ± 0.004° |
| Cell volume | 364.18 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017814.cif 2017814.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017814.cif 2017814.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017814.cif 2017814.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017814.cif 2017814.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017814.cif 2017814.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017814.cif 2017814.hkl |
| 4122 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017814 via cif-deposit CGI script. |
2017814.cif |
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Users of the data should acknowledge the original authors of the
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