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Information card for entry 3500003
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| Coordinates | 3500003.cif |
|---|---|
| Structure factors | 3500003.hkl |
| External links | ChemSpider |
| Formula | C5 H5 N3 O2 |
|---|---|
| Calculated formula | C5 H5 N3 O2 |
| SMILES | OC(=O)c1nccnc1N |
| Authors of publication | Martin Lutz |
| Journal of publication | Personal communication to COD |
| Year of publication | 2011 |
| a | 3.681 ± 0.0002 Å |
| b | 14.1272 ± 0.0005 Å |
| c | 10.8138 ± 0.0005 Å |
| α | 90° |
| β | 98.267 ± 0.003° |
| γ | 90° |
| Cell volume | 556.5 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201981 (current) | 2017-10-13 | cif/ Marking COD entries in range 3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
3500003.cif 3500003.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500003.cif 3500003.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500003.cif 3500003.hkl |
| 176722 | 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 3. |
3500003.cif 3500003.hkl |
| 56608 | 2012-05-14 | smi/4 Adding a set of miscellaneous SMILES. |
3500003.cif 3500003.hkl |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
3500003.cif 3500003.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
3500003.cif 3500003.hkl |
| 24353 | 2011-08-20 | hkl/ Creating subdirectories for different struture factor ranges and moving the 3500003.hkl file into the appropriate range. |
3500003.cif 3500003.hkl |
| 24284 | 2011-08-19 | cif/3/ Deleting my name from the Martin's structure since I have put my name there only for testing the personal communication mode from my account. |
3500003.cif 3500003.hkl |
| 24282 | 2011-08-18 | ../uploads/cif-deposit/cod/hkl Adding Fobs of 3500003 via cif-deposit CGI script. |
3500003.cif 3500003.hkl |
| 24281 | 2011-08-18 | ../uploads/cif-deposit/cod/cif Adding structures of 3500003 via cif-deposit CGI script. |
3500003.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.