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Information card for entry 2103304
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| Coordinates | 2103304.cif |
|---|---|
| Structure factors | 2103304.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | methylbenzylaminonitropyridine (MBANP) |
|---|---|
| Formula | C13 H13 N3 O2 |
| Calculated formula | C13 H13 N3 O2 |
| SMILES | O=N(=O)c1ccc(N[C@H](c2ccccc2)C)nc1 |
| 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 | 5.321 ± 0.001 Å |
| b | 6.293 ± 0.001 Å |
| c | 17.65 ± 0.004 Å |
| α | 90° |
| β | 93.65 ± 0.03° |
| γ | 90° |
| Cell volume | 589.8 ± 0.2 Å3 |
| Cell temperature | 20 ± 0.1 K |
| Ambient diffraction temperature | 20 ± 0.1 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections | 0.1111 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Goodness-of-fit parameter for all reflections | 2.557 |
| Goodness-of-fit parameter for significantly intense reflections | 2.632 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.83717 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2103304.cif 2103304.hkl |
| 201972 | 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. |
2103304.cif 2103304.hkl |
| 180893 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/33. |
2103304.cif 2103304.hkl |
| 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. |
2103304.cif 2103304.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. |
2103304.cif 2103304.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103304.cif 2103304.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. | 2103304.cif 2103304.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2103304.cif 2103304.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103304.cif 2103304.hkl |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2103304.cif 2103304.hkl |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2103304.cif 2103304.hkl |
| 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. |
2103304.cif 2103304.hkl |
| 697 | 2009-05-05 | Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files. |
2103304.cif 2103304.hkl |
| 380 | 2008-06-11 | Adding new deposition of the Acta-Cryst-B-2002/ CIF files. |
2103304.cif |
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Users of the data should acknowledge the original authors of the
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