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Information card for entry 2103306
Preview
| Coordinates | 2103306.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | methylbenzylaminodinitropyridine |
|---|---|
| Formula | C13 H12 N4 O4 |
| Calculated formula | C13 H12 N4 O4 |
| SMILES | O=N(=O)c1c(N[C@@H](c2ccccc2)C)ncc(N(=O)=O)c1 |
| Title of publication | X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20K: charge-density and hydrogen-bonding analyses |
| Authors of publication | Cole, Jacqueline M.; Goeta, Andrés E.; Howard, Judith A. K.; McIntyre, Garry J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 4 |
| Pages of publication | 690 - 700 |
| a | 8.352 ± 0.003 Å |
| b | 8.57 ± 0.003 Å |
| c | 8.909 ± 0.004 Å |
| α | 90° |
| β | 93.98 ± 0.02° |
| γ | 90° |
| Cell volume | 636.1 ± 0.4 Å3 |
| Cell temperature | 20 ± 0.2 K |
| Ambient diffraction temperature | 20 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2103306.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103306.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103306.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103306.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103306.cif |
| 380 | 2008-06-11 | Adding new deposition of the Acta-Cryst-B-2002/ CIF files. |
2103306.cif |
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Users of the data should acknowledge the original authors of the
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