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Information card for entry 2234180
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| Coordinates | 2234180.cif |
|---|---|
| Structure factors | 2234180.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitro-2-[(tricyclo[3.3.1.1^3,7^]decan-1-yliminiumyl)methyl]phenolate |
|---|---|
| Formula | C17 H20 N2 O3 |
| Calculated formula | C17 H20 N2 O3 |
| SMILES | O=C1C(C=C(N(=O)=O)C=C1)=CNC12CC3CC(CC(C1)C3)C2 |
| Title of publication | 4-Nitro-2-{[(tricyclo[3.3.1.1^3,7^]decan-1-yl)iminiumyl]methyl}phenolate |
| Authors of publication | Ha, Kwang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1221 |
| a | 6.3531 ± 0.0005 Å |
| b | 11.0617 ± 0.001 Å |
| c | 12.1576 ± 0.0011 Å |
| α | 62.995 ± 0.002° |
| β | 76.446 ± 0.002° |
| γ | 75.487 ± 0.002° |
| Cell volume | 729.71 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1158 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181263 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/41. |
2234180.cif 2234180.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234180.cif 2234180.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234180.cif 2234180.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. | 2234180.cif 2234180.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234180.cif 2234180.hkl |
| 55443 | 2012-05-05 | cif/ Adding structures of 2234180 via cif-deposit CGI script. |
2234180.cif |
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Users of the data should acknowledge the original authors of the
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